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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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/Hairpin-4db3d0c9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-4db3d0c9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUACUAGCUUUUGCUAGC 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 56 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: 285 n_atoms_counter: 285 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 56.000000 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: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 1 Temperature: 1.200000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -216.551550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.551550 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -218.285771 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -24.733 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -308.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.024924 (E_RNA) where: Base-Base interactions energy: -130.220 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.113 local terms energy: -177.691440 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -274.873400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.873400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.873400 (E_RNA) where: Base-Base interactions energy: -102.833 where: short stacking energy: -101.430 Base-Backbone interact. energy: -0.096 local terms energy: -171.944597 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -239.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.344965 (E_RNA) where: Base-Base interactions energy: -95.271 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.309 local terms energy: -143.764214 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -244.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.341149 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -74.018 Base-Backbone interact. energy: -0.728 local terms energy: -155.053641 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -280.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.255980 (E_RNA) where: Base-Base interactions energy: -140.884 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.263 local terms energy: -139.109058 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -219.932741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932741 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.314 local terms energy: -136.904975 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -21.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -215.676927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.676927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.676927 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -217.411148 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -24.640 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -215.714169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714169 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -217.448390 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -215.714169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.714169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.714169 (E_RNA) where: Base-Base interactions energy: 1.734 where: short stacking energy: 1.734 Base-Backbone interact. energy: -0.000 local terms energy: -217.448390 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -46.996 tors. eta vs tors. theta energy: -24.640 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -214.716130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.716130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.716130 (E_RNA) where: Base-Base interactions energy: 0.434 where: short stacking energy: 0.434 Base-Backbone interact. energy: -0.000 local terms energy: -215.149898 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -354.402224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.402224 (E_RNA) where: Base-Base interactions energy: -195.236 where: short stacking energy: -120.000 Base-Backbone interact. energy: 1.120 local terms energy: -160.285479 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -315.782267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.782267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.782267 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -92.964 Base-Backbone interact. energy: -3.094 local terms energy: -153.970442 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -17.504 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -324.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.774146 (E_RNA) where: Base-Base interactions energy: -174.380 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.258 local terms energy: -150.136067 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -323.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.621088 (E_RNA) where: Base-Base interactions energy: -189.053 where: short stacking energy: -80.279 Base-Backbone interact. energy: -1.033 local terms energy: -133.534912 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -23.828 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -240.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126809 (E_RNA) where: Base-Base interactions energy: -107.190 where: short stacking energy: -77.730 Base-Backbone interact. energy: -0.520 local terms energy: -132.416960 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -218.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192170 (E_RNA) where: Base-Base interactions energy: -100.863 where: short stacking energy: -65.529 Base-Backbone interact. energy: -1.619 local terms energy: -115.710706 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -203.288933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.288933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.288933 (E_RNA) where: Base-Base interactions energy: -85.599 where: short stacking energy: -49.183 Base-Backbone interact. energy: -1.022 local terms energy: -116.667409 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -193.379988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.379988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.379988 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.956 local terms energy: -123.775768 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -148.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.311531 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.337 local terms energy: -107.293997 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 2.610 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -149.240703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.240703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.240703 (E_RNA) where: Base-Base interactions energy: -59.341 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.848 local terms energy: -89.051607 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -384.762556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762556 (E_RNA) where: Base-Base interactions energy: -232.637 where: short stacking energy: -110.249 Base-Backbone interact. energy: -1.200 local terms energy: -150.925546 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.344 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: 4 Temperature: 0.950000 Total energy: -347.473744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473744 (E_RNA) where: Base-Base interactions energy: -198.277 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.744 local terms energy: -148.452380 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -17.891 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -421.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.010164 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -119.902 Base-Backbone interact. energy: -1.774 local terms energy: -142.133595 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -330.170310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170310 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.898 local terms energy: -153.628296 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -25.814 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -213.481017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.481017 (E_RNA) where: Base-Base interactions energy: -77.358 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.317 local terms energy: -135.805413 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -264.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.065763 (E_RNA) where: Base-Base interactions energy: -140.478 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.530 local terms energy: -123.057957 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -190.118925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.118925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.118925 (E_RNA) where: Base-Base interactions energy: -77.617 where: short stacking energy: -40.891 Base-Backbone interact. energy: -1.174 local terms energy: -111.328402 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -18.857 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -176.397523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.397523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.397523 (E_RNA) where: Base-Base interactions energy: -76.969 where: short stacking energy: -65.638 Base-Backbone interact. energy: 6.834 local terms energy: -106.262361 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -180.102411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.102411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.102411 (E_RNA) where: Base-Base interactions energy: -79.798 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.730 local terms energy: -99.575123 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: 0.866 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -176.331306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.331306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.331306 (E_RNA) where: Base-Base interactions energy: -72.018 where: short stacking energy: -57.348 Base-Backbone interact. energy: 0.118 local terms energy: -104.431663 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -1.687 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -397.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.001569 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.055 local terms energy: -158.204049 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -418.161389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.161389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.161389 (E_RNA) where: Base-Base interactions energy: -245.730 where: short stacking energy: -113.517 Base-Backbone interact. energy: 1.348 local terms energy: -173.779700 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -316.349928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.349928 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -87.657 Base-Backbone interact. energy: -1.377 local terms energy: -132.586171 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -19.766 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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -302.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.702187 (E_RNA) where: Base-Base interactions energy: -151.445 where: short stacking energy: -95.958 Base-Backbone interact. energy: -1.791 local terms energy: -149.466904 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -21.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -236.060349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.060349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.060349 (E_RNA) where: Base-Base interactions energy: -109.826 where: short stacking energy: -59.046 Base-Backbone interact. energy: 2.274 local terms energy: -128.508786 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -256.224892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224892 (E_RNA) where: Base-Base interactions energy: -135.819 where: short stacking energy: -63.664 Base-Backbone interact. energy: -0.964 local terms energy: -119.441701 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -191.348566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.348566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348566 (E_RNA) where: Base-Base interactions energy: -78.033 where: short stacking energy: -48.098 Base-Backbone interact. energy: 1.296 local terms energy: -114.612116 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -189.669681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.669681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.669681 (E_RNA) where: Base-Base interactions energy: -79.394 where: short stacking energy: -56.251 Base-Backbone interact. energy: 0.833 local terms energy: -111.107840 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -3.162 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -152.687095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687095 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -33.357 Base-Backbone interact. energy: 0.033 local terms energy: -90.357891 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -153.719065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.719065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.719065 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -36.195 Base-Backbone interact. energy: -2.344 local terms energy: -97.852671 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: 8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -436.050599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.050599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.050599 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -112.692 Base-Backbone interact. energy: 0.509 local terms energy: -168.255174 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -377.597895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597895 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -104.991 Base-Backbone interact. energy: 0.834 local terms energy: -159.357382 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -341.048530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.048530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.048530 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -114.320 Base-Backbone interact. energy: 0.387 local terms energy: -152.414595 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -28.623 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -298.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.077877 (E_RNA) where: Base-Base interactions energy: -152.834 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.580 local terms energy: -144.664031 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -16.904 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -281.008113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.008113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.008113 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.433 local terms energy: -142.320452 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -201.319096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.319096 (E_RNA) where: Base-Base interactions energy: -78.668 where: short stacking energy: -63.424 Base-Backbone interact. energy: 0.195 local terms energy: -122.845814 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.133 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: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -195.651616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.651616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.651616 (E_RNA) where: Base-Base interactions energy: -79.468 where: short stacking energy: -61.734 Base-Backbone interact. energy: -1.135 local terms energy: -115.048895 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -184.333302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.333302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.333302 (E_RNA) where: Base-Base interactions energy: -65.947 where: short stacking energy: -55.547 Base-Backbone interact. energy: -0.594 local terms energy: -117.791677 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -3.760 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -160.806823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.806823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.806823 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -37.599 Base-Backbone interact. energy: 3.964 local terms energy: -121.309995 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -148.575688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.575688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.575688 (E_RNA) where: Base-Base interactions energy: -49.364 where: short stacking energy: -37.174 Base-Backbone interact. energy: -1.434 local terms energy: -97.777728 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: 4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -440.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.435373 (E_RNA) where: Base-Base interactions energy: -278.134 where: short stacking energy: -116.040 Base-Backbone interact. energy: -3.336 local terms energy: -158.965384 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -402.193951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.193951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.193951 (E_RNA) where: Base-Base interactions energy: -251.872 where: short stacking energy: -104.559 Base-Backbone interact. energy: -1.668 local terms energy: -148.653166 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -323.452303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.452303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452303 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.430 local terms energy: -157.933851 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -328.058202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058202 (E_RNA) where: Base-Base interactions energy: -174.486 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.291 local terms energy: -153.281541 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -225.694276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.694276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.694276 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -74.559 Base-Backbone interact. energy: 0.226 local terms energy: -119.077709 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -209.953578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.953578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.953578 (E_RNA) where: Base-Base interactions energy: -86.598 where: short stacking energy: -71.810 Base-Backbone interact. energy: 1.295 local terms energy: -124.649894 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -189.164366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.164366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.164366 (E_RNA) where: Base-Base interactions energy: -82.221 where: short stacking energy: -68.620 Base-Backbone interact. energy: -0.873 local terms energy: -106.070853 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -178.446609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.446609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.446609 (E_RNA) where: Base-Base interactions energy: -65.964 where: short stacking energy: -38.221 Base-Backbone interact. energy: -1.134 local terms energy: -111.348382 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: 6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -172.780795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.780795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.780795 (E_RNA) where: Base-Base interactions energy: -71.273 where: short stacking energy: -49.158 Base-Backbone interact. energy: 0.414 local terms energy: -101.922215 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -155.592218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.592218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.592218 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.331 local terms energy: -91.558865 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -11.945 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: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -427.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.680227 (E_RNA) where: Base-Base interactions energy: -273.894 where: short stacking energy: -126.261 Base-Backbone interact. energy: 4.032 local terms energy: -157.817250 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -428.229783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.229783 (E_RNA) where: Base-Base interactions energy: -251.801 where: short stacking energy: -121.176 Base-Backbone interact. energy: 0.610 local terms energy: -177.039331 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -354.483269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.483269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.483269 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -122.550 Base-Backbone interact. energy: -0.630 local terms energy: -161.910568 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -350.435302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.435302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435302 (E_RNA) where: Base-Base interactions energy: -195.609 where: short stacking energy: -101.101 Base-Backbone interact. energy: 0.728 local terms energy: -155.554323 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -231.465331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.465331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.465331 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.325 local terms energy: -142.163998 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -204.315932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.315932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.315932 (E_RNA) where: Base-Base interactions energy: -76.623 where: short stacking energy: -69.493 Base-Backbone interact. energy: -0.637 local terms energy: -127.056478 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -5.053 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -215.089628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.089628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.089628 (E_RNA) where: Base-Base interactions energy: -102.614 where: short stacking energy: -57.319 Base-Backbone interact. energy: -1.983 local terms energy: -110.492494 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -181.851781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.851781 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -52.734 Base-Backbone interact. energy: 0.967 local terms energy: -109.479816 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -171.138366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.138366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.138366 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -38.846 Base-Backbone interact. energy: -1.769 local terms energy: -106.185510 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -143.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.160043 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -35.748 Base-Backbone interact. energy: -1.387 local terms energy: -96.439025 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: 13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -442.383791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383791 (E_RNA) where: Base-Base interactions energy: -276.890 where: short stacking energy: -124.185 Base-Backbone interact. energy: -1.780 local terms energy: -163.714034 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -32.725 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -447.095800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.095800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.095800 (E_RNA) where: Base-Base interactions energy: -280.640 where: short stacking energy: -130.735 Base-Backbone interact. energy: 1.225 local terms energy: -167.680879 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -439.460605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.460605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.460605 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -127.646 Base-Backbone interact. energy: -1.455 local terms energy: -170.438960 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -346.360741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.360741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.360741 (E_RNA) where: Base-Base interactions energy: -210.030 where: short stacking energy: -105.351 Base-Backbone interact. energy: 0.518 local terms energy: -136.848052 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -21.792 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: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -220.131672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131672 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.775 local terms energy: -134.713301 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -17.412 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: 9 Temperature: 1.150000 Total energy: -259.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.324155 (E_RNA) where: Base-Base interactions energy: -136.765 where: short stacking energy: -66.687 Base-Backbone interact. energy: 0.542 local terms energy: -123.101559 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -179.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.065777 (E_RNA) where: Base-Base interactions energy: -57.844 where: short stacking energy: -38.939 Base-Backbone interact. energy: 2.409 local terms energy: -123.630768 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.132 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -189.037349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.037349 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.492 local terms energy: -119.094755 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -11.991 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -160.648963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.648963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.648963 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -46.352 Base-Backbone interact. energy: -0.478 local terms energy: -102.331759 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -153.219142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.219142 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -39.835 Base-Backbone interact. energy: 0.059 local terms energy: -89.458831 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: 1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -472.984868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.984868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984868 (E_RNA) where: Base-Base interactions energy: -297.796 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.348 local terms energy: -174.840998 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -25.761 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -442.919871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919871 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -122.721 Base-Backbone interact. energy: -1.384 local terms energy: -179.560470 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -29.011 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: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -450.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.339260 (E_RNA) where: Base-Base interactions energy: -288.039 where: short stacking energy: -137.328 Base-Backbone interact. energy: -0.245 local terms energy: -162.054563 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.060 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -347.497476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.497476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.497476 (E_RNA) where: Base-Base interactions energy: -191.969 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.658 local terms energy: -154.870065 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -283.671677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.671677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.671677 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -79.255 Base-Backbone interact. energy: 0.718 local terms energy: -129.306755 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -17.143 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -207.770676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.770676 (E_RNA) where: Base-Base interactions energy: -78.706 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.421 local terms energy: -128.643612 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.143 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: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -182.866382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.866382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.866382 (E_RNA) where: Base-Base interactions energy: -64.535 where: short stacking energy: -60.632 Base-Backbone interact. energy: -0.571 local terms energy: -117.760008 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -2.235 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: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -171.296465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296465 (E_RNA) where: Base-Base interactions energy: -61.194 where: short stacking energy: -51.142 Base-Backbone interact. energy: -1.344 local terms energy: -108.758222 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.786 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -175.360264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.360264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360264 (E_RNA) where: Base-Base interactions energy: -52.569 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.764 local terms energy: -122.027612 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -171.483039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.483039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.483039 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -45.522 Base-Backbone interact. energy: -1.450 local terms energy: -97.373812 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: 5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -482.918335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.918335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.918335 (E_RNA) where: Base-Base interactions energy: -308.801 where: short stacking energy: -138.490 Base-Backbone interact. energy: 0.530 local terms energy: -174.647513 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -463.676450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.676450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.676450 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.539 local terms energy: -167.095734 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -34.851 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -480.053694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.053694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.053694 (E_RNA) where: Base-Base interactions energy: -291.694 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.133 local terms energy: -188.227006 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -438.006320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.006320 (E_RNA) where: Base-Base interactions energy: -281.863 where: short stacking energy: -108.362 Base-Backbone interact. energy: 0.097 local terms energy: -156.239914 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -272.109884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.109884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.109884 (E_RNA) where: Base-Base interactions energy: -148.128 where: short stacking energy: -68.789 Base-Backbone interact. energy: 0.079 local terms energy: -124.060229 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -17.937 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -213.926326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.926326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.926326 (E_RNA) where: Base-Base interactions energy: -95.439 where: short stacking energy: -80.774 Base-Backbone interact. energy: -1.273 local terms energy: -117.214353 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -193.991206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991206 (E_RNA) where: Base-Base interactions energy: -64.986 where: short stacking energy: -46.613 Base-Backbone interact. energy: -1.135 local terms energy: -127.870307 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -172.960721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.960721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.960721 (E_RNA) where: Base-Base interactions energy: -56.874 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.358 local terms energy: -115.728569 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -163.911096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.911096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.911096 (E_RNA) where: Base-Base interactions energy: -57.946 where: short stacking energy: -47.433 Base-Backbone interact. energy: -1.331 local terms energy: -104.634245 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -190.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108630 (E_RNA) where: Base-Base interactions energy: -89.736 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.930 local terms energy: -99.441835 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -0.497 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -481.857432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.857432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.857432 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -141.250 Base-Backbone interact. energy: 0.705 local terms energy: -175.491820 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -457.025857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.025857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025857 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -135.150 Base-Backbone interact. energy: 0.464 local terms energy: -172.607344 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -475.903799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.903799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.903799 (E_RNA) where: Base-Base interactions energy: -288.951 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.261 local terms energy: -186.691266 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -456.496376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.496376 (E_RNA) where: Base-Base interactions energy: -291.635 where: short stacking energy: -126.134 Base-Backbone interact. energy: -0.097 local terms energy: -164.764906 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -308.232199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.232199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.232199 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.597 local terms energy: -132.633413 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -237.165963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165963 (E_RNA) where: Base-Base interactions energy: -105.975 where: short stacking energy: -49.861 Base-Backbone interact. energy: -0.445 local terms energy: -130.745019 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -8.810 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -191.480994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.480994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.480994 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -63.134 Base-Backbone interact. energy: 1.251 local terms energy: -120.738073 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.969 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -175.135396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.135396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.135396 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -49.504 Base-Backbone interact. energy: 3.884 local terms energy: -105.627998 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -14.499 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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -176.641516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.641516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.641516 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.596 local terms energy: -111.453510 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -159.978569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.978569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.978569 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -44.139 Base-Backbone interact. energy: -0.990 local terms energy: -102.465813 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -465.089110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.089110 (E_RNA) where: Base-Base interactions energy: -295.099 where: short stacking energy: -123.152 Base-Backbone interact. energy: -1.456 local terms energy: -168.533756 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -510.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.258338 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -165.928 Base-Backbone interact. energy: -1.031 local terms energy: -181.446729 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -420.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.960035 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.394 local terms energy: -147.895016 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -475.886403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.886403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.886403 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.070 local terms energy: -162.540179 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -274.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.484220 (E_RNA) where: Base-Base interactions energy: -127.918 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.198 local terms energy: -146.368510 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -16.450 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -213.580368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.580368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.580368 (E_RNA) where: Base-Base interactions energy: -86.400 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.592 local terms energy: -126.588224 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -216.053900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.053900 (E_RNA) where: Base-Base interactions energy: -96.770 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.441 local terms energy: -118.842762 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -214.211465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.211465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211465 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.170 local terms energy: -133.770292 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -8.184 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -166.560260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560260 (E_RNA) where: Base-Base interactions energy: -67.276 where: short stacking energy: -38.495 Base-Backbone interact. energy: 0.055 local terms energy: -99.338408 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: 3.281 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -151.987724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.987724 (E_RNA) where: Base-Base interactions energy: -50.015 where: short stacking energy: -50.015 Base-Backbone interact. energy: 2.153 local terms energy: -104.125999 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: 4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -529.141826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.141826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141826 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.244 local terms energy: -194.015756 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -51.829 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: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -473.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975218 (E_RNA) where: Base-Base interactions energy: -305.937 where: short stacking energy: -119.618 Base-Backbone interact. energy: -1.883 local terms energy: -166.154706 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -30.970 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -486.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.656055 (E_RNA) where: Base-Base interactions energy: -315.105 where: short stacking energy: -133.410 Base-Backbone interact. energy: 1.610 local terms energy: -173.161328 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -418.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.356723 (E_RNA) where: Base-Base interactions energy: -253.470 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.142 local terms energy: -164.744931 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -257.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.588030 (E_RNA) where: Base-Base interactions energy: -118.119 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.039 local terms energy: -139.430004 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -19.715 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: 14 Temperature: 1.150000 Total energy: -216.357404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.357404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.357404 (E_RNA) where: Base-Base interactions energy: -84.042 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.213 local terms energy: -132.101843 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -206.663881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.663881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663881 (E_RNA) where: Base-Base interactions energy: -78.985 where: short stacking energy: -61.080 Base-Backbone interact. energy: -1.660 local terms energy: -126.018862 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -192.881989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.881989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.881989 (E_RNA) where: Base-Base interactions energy: -70.153 where: short stacking energy: -42.352 Base-Backbone interact. energy: 0.015 local terms energy: -122.744834 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -169.444553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.444553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.444553 (E_RNA) where: Base-Base interactions energy: -49.410 where: short stacking energy: -48.722 Base-Backbone interact. energy: 0.109 local terms energy: -120.143673 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -7.724 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -138.271052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.271052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.271052 (E_RNA) where: Base-Base interactions energy: -38.701 where: short stacking energy: -21.269 Base-Backbone interact. energy: -1.565 local terms energy: -98.004910 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: 10.903 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -516.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.660358 (E_RNA) where: Base-Base interactions energy: -311.541 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.312 local terms energy: -204.807535 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -29.116 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -515.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.146575 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -145.583 Base-Backbone interact. energy: 0.842 local terms energy: -189.992472 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -42.850 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -432.430279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.430279 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -106.620 Base-Backbone interact. energy: -1.142 local terms energy: -173.125388 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -406.772869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772869 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.427 local terms energy: -160.441330 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -28.970 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -269.646797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.646797 (E_RNA) where: Base-Base interactions energy: -133.123 where: short stacking energy: -84.669 Base-Backbone interact. energy: 1.132 local terms energy: -137.655944 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -18.899 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -214.002682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002682 (E_RNA) where: Base-Base interactions energy: -88.944 where: short stacking energy: -56.738 Base-Backbone interact. energy: -1.073 local terms energy: -123.984813 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.264 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -215.257021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.257021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.257021 (E_RNA) where: Base-Base interactions energy: -89.717 where: short stacking energy: -48.539 Base-Backbone interact. energy: -0.424 local terms energy: -125.115888 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -224.685122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685122 (E_RNA) where: Base-Base interactions energy: -93.241 where: short stacking energy: -49.711 Base-Backbone interact. energy: -0.994 local terms energy: -130.450844 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: 2.962 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -183.430134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.430134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430134 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.502 local terms energy: -117.117570 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.813 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -150.930628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.930628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.930628 (E_RNA) where: Base-Base interactions energy: -47.452 where: short stacking energy: -36.438 Base-Backbone interact. energy: 2.504 local terms energy: -105.982298 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -12.052 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -514.789697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789697 (E_RNA) where: Base-Base interactions energy: -315.736 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.900 local terms energy: -198.153922 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -517.486209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.486209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.486209 (E_RNA) where: Base-Base interactions energy: -346.992 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.187 local terms energy: -170.307519 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -458.022855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.022855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.022855 (E_RNA) where: Base-Base interactions energy: -287.928 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.112 local terms energy: -169.983394 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -372.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.556904 (E_RNA) where: Base-Base interactions energy: -231.462 where: short stacking energy: -90.828 Base-Backbone interact. energy: -2.410 local terms energy: -138.685348 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -266.228015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.228015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.228015 (E_RNA) where: Base-Base interactions energy: -133.705 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.820 local terms energy: -131.702446 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -189.514465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.514465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.514465 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -61.253 Base-Backbone interact. energy: 1.592 local terms energy: -117.064713 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -222.914851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.914851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914851 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.520 local terms energy: -118.998713 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -186.948354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.948354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.948354 (E_RNA) where: Base-Base interactions energy: -82.386 where: short stacking energy: -49.451 Base-Backbone interact. energy: 0.302 local terms energy: -104.864340 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -164.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.345548 (E_RNA) where: Base-Base interactions energy: -38.618 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.908 local terms energy: -124.819108 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -166.987176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.987176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.987176 (E_RNA) where: Base-Base interactions energy: -77.561 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.687 local terms energy: -88.739463 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: 5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -531.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850259 (E_RNA) where: Base-Base interactions energy: -336.606 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.326 local terms energy: -194.918416 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -53.679 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -514.275385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.275385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.275385 (E_RNA) where: Base-Base interactions energy: -323.040 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.316 local terms energy: -190.919578 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -38.084 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -447.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.063820 (E_RNA) where: Base-Base interactions energy: -273.985 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.402 local terms energy: -172.676337 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -385.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697392 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -89.190 Base-Backbone interact. energy: -1.550 local terms energy: -136.870945 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -255.842902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.842902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.842902 (E_RNA) where: Base-Base interactions energy: -115.969 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.697 local terms energy: -139.176842 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.095 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -260.071266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.071266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.071266 (E_RNA) where: Base-Base interactions energy: -140.693 where: short stacking energy: -95.143 Base-Backbone interact. energy: -2.290 local terms energy: -117.088410 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -182.917787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.917787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.917787 (E_RNA) where: Base-Base interactions energy: -72.133 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.040 local terms energy: -110.744247 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -167.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.915754 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -29.131 Base-Backbone interact. energy: 0.240 local terms energy: -116.953401 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -180.727503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.727503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.727503 (E_RNA) where: Base-Base interactions energy: -71.840 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.145 local terms energy: -108.742243 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -168.113446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.113446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.113446 (E_RNA) where: Base-Base interactions energy: -63.245 where: short stacking energy: -55.019 Base-Backbone interact. energy: 0.136 local terms energy: -105.004918 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -530.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866993 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.528 local terms energy: -174.689792 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -41.103 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -516.694153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.694153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694153 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.422 local terms energy: -194.197522 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -446.462827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462827 (E_RNA) where: Base-Base interactions energy: -281.497 where: short stacking energy: -112.694 Base-Backbone interact. energy: 0.878 local terms energy: -165.844137 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -35.598 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -359.233287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.233287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.233287 (E_RNA) where: Base-Base interactions energy: -201.876 where: short stacking energy: -92.932 Base-Backbone interact. energy: -0.327 local terms energy: -157.030953 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -286.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.897771 (E_RNA) where: Base-Base interactions energy: -162.605 where: short stacking energy: -91.841 Base-Backbone interact. energy: -1.038 local terms energy: -123.254657 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -12.161 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -251.610098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.610098 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.711 local terms energy: -134.227536 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -10.284 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -188.839973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.839973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.839973 (E_RNA) where: Base-Base interactions energy: -60.828 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.248 local terms energy: -127.763295 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -167.212640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.212640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.212640 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -43.725 Base-Backbone interact. energy: 0.800 local terms energy: -102.572159 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -167.553292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.553292 (E_RNA) where: Base-Base interactions energy: -70.291 where: short stacking energy: -46.663 Base-Backbone interact. energy: -1.428 local terms energy: -95.834109 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -9.812 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -176.422367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.422367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.422367 (E_RNA) where: Base-Base interactions energy: -76.213 where: short stacking energy: -42.939 Base-Backbone interact. energy: -1.407 local terms energy: -98.802711 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -538.625237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625237 (E_RNA) where: Base-Base interactions energy: -337.710 where: short stacking energy: -150.772 Base-Backbone interact. energy: -1.257 local terms energy: -199.657761 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -49.571 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: 19 Temperature: 0.950000 Total energy: -471.698586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.698586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.698586 (E_RNA) where: Base-Base interactions energy: -289.041 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.355 local terms energy: -182.302131 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -484.049689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.049689 (E_RNA) where: Base-Base interactions energy: -300.705 where: short stacking energy: -126.865 Base-Backbone interact. energy: 0.178 local terms energy: -183.522639 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -356.328790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.328790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.328790 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.549 local terms energy: -146.187940 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -25.272 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -257.615897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.615897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.615897 (E_RNA) where: Base-Base interactions energy: -129.904 where: short stacking energy: -85.402 Base-Backbone interact. energy: 0.537 local terms energy: -128.248581 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -16.694 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -212.685234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.685234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.685234 (E_RNA) where: Base-Base interactions energy: -101.678 where: short stacking energy: -56.099 Base-Backbone interact. energy: 0.062 local terms energy: -111.069819 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -195.178676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.178676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.178676 (E_RNA) where: Base-Base interactions energy: -80.297 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.566 local terms energy: -114.316309 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -7.057 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: 19 Temperature: 1.250000 Total energy: -214.652553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.652553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.652553 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.462 local terms energy: -134.896830 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -0.884 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -160.967261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.967261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.967261 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.435 local terms energy: -110.948032 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -11.417 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -179.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.175718 (E_RNA) where: Base-Base interactions energy: -70.554 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.659 local terms energy: -107.962081 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -536.812681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.812681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.812681 (E_RNA) where: Base-Base interactions energy: -349.798 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.230 local terms energy: -186.785016 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -471.663845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.663845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.663845 (E_RNA) where: Base-Base interactions energy: -297.192 where: short stacking energy: -131.605 Base-Backbone interact. energy: -1.245 local terms energy: -173.226098 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -38.656 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -485.570010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570010 (E_RNA) where: Base-Base interactions energy: -314.626 where: short stacking energy: -129.737 Base-Backbone interact. energy: 0.034 local terms energy: -170.977734 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.408 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -362.442185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.442185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.442185 (E_RNA) where: Base-Base interactions energy: -209.148 where: short stacking energy: -116.492 Base-Backbone interact. energy: -1.291 local terms energy: -152.003965 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -243.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694372 (E_RNA) where: Base-Base interactions energy: -96.504 where: short stacking energy: -96.504 Base-Backbone interact. energy: 0.777 local terms energy: -147.967678 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -253.143233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.143233 (E_RNA) where: Base-Base interactions energy: -126.081 where: short stacking energy: -80.665 Base-Backbone interact. energy: -1.758 local terms energy: -125.303551 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -13.824 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -190.545549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.545549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.545549 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -51.709 Base-Backbone interact. energy: 1.320 local terms energy: -126.377166 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -173.436876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.436876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.436876 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -38.417 Base-Backbone interact. energy: 0.788 local terms energy: -111.296045 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: 10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -167.928085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.928085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928085 (E_RNA) where: Base-Base interactions energy: -48.929 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.329 local terms energy: -118.670402 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -157.459280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.459280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.459280 (E_RNA) where: Base-Base interactions energy: -49.192 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.786 local terms energy: -107.481613 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -538.893729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893729 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.534 local terms energy: -184.919189 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -530.005223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005223 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.117 local terms energy: -194.047740 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -476.107503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.107503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.107503 (E_RNA) where: Base-Base interactions energy: -289.639 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.071 local terms energy: -186.397440 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -356.907472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.907472 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -102.264 Base-Backbone interact. energy: -0.267 local terms energy: -152.074548 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -249.065783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065783 (E_RNA) where: Base-Base interactions energy: -112.522 where: short stacking energy: -79.153 Base-Backbone interact. energy: -1.063 local terms energy: -135.480356 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -12.846 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -219.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.401546 (E_RNA) where: Base-Base interactions energy: -80.127 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.262 local terms energy: -139.012556 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -251.925882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925882 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.424 local terms energy: -137.217292 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -192.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.794487 (E_RNA) where: Base-Base interactions energy: -58.367 where: short stacking energy: -58.167 Base-Backbone interact. energy: -2.519 local terms energy: -131.908924 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -164.570191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.570191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.570191 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -32.289 Base-Backbone interact. energy: -1.123 local terms energy: -110.726014 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: 7.774 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -163.086554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.086554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.086554 (E_RNA) where: Base-Base interactions energy: -66.230 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.734 local terms energy: -96.121894 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -565.592570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.592570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592570 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -154.466 Base-Backbone interact. energy: -3.343 local terms energy: -179.607505 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -521.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547492 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.035 local terms energy: -188.749997 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -482.557022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557022 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -120.544 Base-Backbone interact. energy: -1.700 local terms energy: -186.137824 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -43.541 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -343.584420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.584420 (E_RNA) where: Base-Base interactions energy: -198.764 where: short stacking energy: -87.497 Base-Backbone interact. energy: -1.663 local terms energy: -143.157361 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -282.053727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.053727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.053727 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -88.587 Base-Backbone interact. energy: -1.003 local terms energy: -138.106280 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -20.614 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -221.184167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.184167 (E_RNA) where: Base-Base interactions energy: -100.778 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.734 local terms energy: -119.672402 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -257.134589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.134589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.134589 (E_RNA) where: Base-Base interactions energy: -115.498 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.693 local terms energy: -140.943831 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -190.555790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555790 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.726 local terms energy: -118.059841 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -165.170788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.170788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.170788 (E_RNA) where: Base-Base interactions energy: -53.962 where: short stacking energy: -41.821 Base-Backbone interact. energy: 0.152 local terms energy: -111.360784 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -162.652308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.652308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.652308 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.888 local terms energy: -98.360522 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -562.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584286 (E_RNA) where: Base-Base interactions energy: -364.243 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.192 local terms energy: -198.149485 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -52.602 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -535.263037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.263037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263037 (E_RNA) where: Base-Base interactions energy: -338.557 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.928 local terms energy: -195.777658 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -52.328 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -453.922138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.922138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.922138 (E_RNA) where: Base-Base interactions energy: -295.524 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.772 local terms energy: -157.626346 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -328.624178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.624178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.624178 (E_RNA) where: Base-Base interactions energy: -181.542 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.343 local terms energy: -146.738991 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -281.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.515737 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -75.360 Base-Backbone interact. energy: -0.156 local terms energy: -141.594252 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -277.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.921425 (E_RNA) where: Base-Base interactions energy: -137.364 where: short stacking energy: -79.585 Base-Backbone interact. energy: -1.158 local terms energy: -139.398760 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -16.709 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -204.583101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.583101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583101 (E_RNA) where: Base-Base interactions energy: -85.285 where: short stacking energy: -71.116 Base-Backbone interact. energy: -1.193 local terms energy: -118.104741 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.638 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -188.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.416846 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -60.990 Base-Backbone interact. energy: -2.608 local terms energy: -125.651563 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -165.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.739250 (E_RNA) where: Base-Base interactions energy: -63.502 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.095 local terms energy: -102.142058 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -152.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.797087 (E_RNA) where: Base-Base interactions energy: -45.567 where: short stacking energy: -36.227 Base-Backbone interact. energy: 5.227 local terms energy: -112.456607 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: 9.193 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -548.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003313 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.720 local terms energy: -199.409204 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -51.911 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -528.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046435 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -155.610 Base-Backbone interact. energy: -1.157 local terms energy: -189.297056 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -446.186826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.186826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.186826 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -111.691 Base-Backbone interact. energy: -1.438 local terms energy: -162.329938 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -34.578 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -326.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981404 (E_RNA) where: Base-Base interactions energy: -180.765 where: short stacking energy: -95.862 Base-Backbone interact. energy: -1.505 local terms energy: -144.711275 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -283.103188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.103188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.103188 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.326 local terms energy: -146.614506 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -329.617878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.617878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.617878 (E_RNA) where: Base-Base interactions energy: -192.754 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.050 local terms energy: -136.814029 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -16.872 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -194.262025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.262025 (E_RNA) where: Base-Base interactions energy: -82.551 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.266 local terms energy: -111.444831 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -169.383552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383552 (E_RNA) where: Base-Base interactions energy: -65.659 where: short stacking energy: -41.100 Base-Backbone interact. energy: -0.306 local terms energy: -103.418766 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -175.479530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.479530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479530 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -50.706 Base-Backbone interact. energy: -4.940 local terms energy: -113.478221 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -158.598745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.598745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.598745 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -38.688 Base-Backbone interact. energy: -0.082 local terms energy: -108.254562 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: 1.735 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -539.447349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.447349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447349 (E_RNA) where: Base-Base interactions energy: -345.999 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.301 local terms energy: -193.148157 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -511.307251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307251 (E_RNA) where: Base-Base interactions energy: -315.153 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.203 local terms energy: -195.950959 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -31.587 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -440.954694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.954694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.954694 (E_RNA) where: Base-Base interactions energy: -270.353 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.822 local terms energy: -169.779481 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -32.191 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -314.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.843268 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.490 local terms energy: -145.781709 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -24.358 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -313.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480367 (E_RNA) where: Base-Base interactions energy: -164.674 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.212 local terms energy: -148.594559 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -24.193 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -283.420039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.420039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.420039 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -86.317 Base-Backbone interact. energy: 0.290 local terms energy: -140.087560 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -179.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.047372 (E_RNA) where: Base-Base interactions energy: -64.544 where: short stacking energy: -55.443 Base-Backbone interact. energy: 1.150 local terms energy: -115.653904 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -201.939194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.939194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.939194 (E_RNA) where: Base-Base interactions energy: -99.301 where: short stacking energy: -55.749 Base-Backbone interact. energy: 1.539 local terms energy: -104.176837 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -2.825 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -161.646967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.646967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.646967 (E_RNA) where: Base-Base interactions energy: -52.758 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.330 local terms energy: -108.559767 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -152.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.524878 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -46.258 Base-Backbone interact. energy: 2.940 local terms energy: -105.875181 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -0.185 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -565.044073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.044073 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -163.338 Base-Backbone interact. energy: 0.365 local terms energy: -195.038153 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -529.553546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553546 (E_RNA) where: Base-Base interactions energy: -342.009 where: short stacking energy: -150.793 Base-Backbone interact. energy: -1.680 local terms energy: -185.865134 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -438.466880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.466880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.466880 (E_RNA) where: Base-Base interactions energy: -275.422 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.478 local terms energy: -162.567334 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -320.684842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.684842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.684842 (E_RNA) where: Base-Base interactions energy: -167.225 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.123 local terms energy: -153.336236 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -304.351428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.351428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.351428 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -90.315 Base-Backbone interact. energy: -1.594 local terms energy: -139.558265 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -241.741755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.741755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741755 (E_RNA) where: Base-Base interactions energy: -121.097 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.914 local terms energy: -119.730593 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.647 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -211.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120398 (E_RNA) where: Base-Base interactions energy: -101.726 where: short stacking energy: -54.762 Base-Backbone interact. energy: -2.455 local terms energy: -106.938848 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -207.785475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.785475 (E_RNA) where: Base-Base interactions energy: -84.456 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.116 local terms energy: -123.213169 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -9.487 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -172.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.628554 (E_RNA) where: Base-Base interactions energy: -64.228 where: short stacking energy: -22.810 Base-Backbone interact. energy: 0.014 local terms energy: -108.415139 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: 4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -166.422739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.422739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.422739 (E_RNA) where: Base-Base interactions energy: -50.588 where: short stacking energy: -37.381 Base-Backbone interact. energy: 1.346 local terms energy: -117.180746 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -562.803270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803270 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.994 local terms energy: -177.607908 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -53.979 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -524.957044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.957044 (E_RNA) where: Base-Base interactions energy: -343.538 where: short stacking energy: -141.634 Base-Backbone interact. energy: 0.864 local terms energy: -182.283146 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -43.680 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -449.987521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.987521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987521 (E_RNA) where: Base-Base interactions energy: -279.459 where: short stacking energy: -132.142 Base-Backbone interact. energy: 1.050 local terms energy: -171.578917 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -337.094924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.094924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.094924 (E_RNA) where: Base-Base interactions energy: -183.853 where: short stacking energy: -105.815 Base-Backbone interact. energy: -0.709 local terms energy: -152.532113 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -30.366 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -328.372610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.372610 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.082 local terms energy: -154.840996 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -274.525222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.525222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.525222 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -67.077 Base-Backbone interact. energy: -1.197 local terms energy: -127.082246 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -193.607575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.607575 (E_RNA) where: Base-Base interactions energy: -85.225 where: short stacking energy: -58.143 Base-Backbone interact. energy: 0.204 local terms energy: -108.586059 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -171.329396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.329396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.329396 (E_RNA) where: Base-Base interactions energy: -64.086 where: short stacking energy: -59.178 Base-Backbone interact. energy: -1.498 local terms energy: -105.745088 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -155.130470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.130470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.130470 (E_RNA) where: Base-Base interactions energy: -45.871 where: short stacking energy: -39.128 Base-Backbone interact. energy: 0.457 local terms energy: -109.716037 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -174.446969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.446969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.446969 (E_RNA) where: Base-Base interactions energy: -69.111 where: short stacking energy: -35.232 Base-Backbone interact. energy: -1.064 local terms energy: -104.272545 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -7.874 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -566.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233358 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.189 local terms energy: -195.404847 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -515.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517086 (E_RNA) where: Base-Base interactions energy: -341.727 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.236 local terms energy: -173.553784 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -46.883 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -442.743162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.743162 (E_RNA) where: Base-Base interactions energy: -275.847 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.470 local terms energy: -166.426649 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -26.763 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -355.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078924 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -101.540 Base-Backbone interact. energy: -0.545 local terms energy: -145.289716 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -25.334 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -322.746721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.746721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.746721 (E_RNA) where: Base-Base interactions energy: -170.088 where: short stacking energy: -99.878 Base-Backbone interact. energy: -1.077 local terms energy: -151.581839 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -26.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -291.053420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.053420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.053420 (E_RNA) where: Base-Base interactions energy: -169.187 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.200 local terms energy: -121.667194 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -185.024022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.024022 (E_RNA) where: Base-Base interactions energy: -62.942 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.608 local terms energy: -121.473617 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -13.535 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -177.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.626720 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -61.118 Base-Backbone interact. energy: 4.430 local terms energy: -106.101525 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -180.347120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.347120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.347120 (E_RNA) where: Base-Base interactions energy: -81.284 where: short stacking energy: -37.242 Base-Backbone interact. energy: 0.900 local terms energy: -99.962800 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -160.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.025172 (E_RNA) where: Base-Base interactions energy: -70.892 where: short stacking energy: -58.774 Base-Backbone interact. energy: -0.042 local terms energy: -89.091138 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -567.655341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.655341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655341 (E_RNA) where: Base-Base interactions energy: -374.029 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.159 local terms energy: -193.468111 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -522.136255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136255 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -148.691 Base-Backbone interact. energy: -1.502 local terms energy: -189.273313 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -420.766363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.766363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.766363 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.489 local terms energy: -157.589749 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -346.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.114660 (E_RNA) where: Base-Base interactions energy: -209.552 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.352 local terms energy: -136.210421 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -265.990567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.990567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.990567 (E_RNA) where: Base-Base interactions energy: -126.167 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.213 local terms energy: -139.609974 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -283.010584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.010584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.010584 (E_RNA) where: Base-Base interactions energy: -152.638 where: short stacking energy: -66.954 Base-Backbone interact. energy: -1.603 local terms energy: -128.769714 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -6.965 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -197.312890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.312890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.312890 (E_RNA) where: Base-Base interactions energy: -87.319 where: short stacking energy: -47.722 Base-Backbone interact. energy: 0.473 local terms energy: -110.466691 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -179.263167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.263167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.263167 (E_RNA) where: Base-Base interactions energy: -59.989 where: short stacking energy: -47.540 Base-Backbone interact. energy: -0.285 local terms energy: -118.989689 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -163.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.455299 (E_RNA) where: Base-Base interactions energy: -59.085 where: short stacking energy: -48.090 Base-Backbone interact. energy: 0.274 local terms energy: -104.644175 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -149.499290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.499290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.499290 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.987 local terms energy: -87.733446 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -13.627 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.283671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283671 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.221 local terms energy: -199.260108 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -533.743818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743818 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -147.841 Base-Backbone interact. energy: -1.277 local terms energy: -177.287172 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -411.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269115 (E_RNA) where: Base-Base interactions energy: -244.424 where: short stacking energy: -111.709 Base-Backbone interact. energy: -1.904 local terms energy: -164.940453 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -362.776616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.776616 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -108.485 Base-Backbone interact. energy: 2.243 local terms energy: -157.564965 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -31.685 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -294.063214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.063214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.063214 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -78.034 Base-Backbone interact. energy: -1.672 local terms energy: -142.242245 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -302.519299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.519299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.519299 (E_RNA) where: Base-Base interactions energy: -157.711 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.768 local terms energy: -144.039992 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -22.156 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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -207.786573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.786573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.786573 (E_RNA) where: Base-Base interactions energy: -83.821 where: short stacking energy: -64.465 Base-Backbone interact. energy: -0.374 local terms energy: -123.591591 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -183.471185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.471185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.471185 (E_RNA) where: Base-Base interactions energy: -65.662 where: short stacking energy: -58.673 Base-Backbone interact. energy: 2.839 local terms energy: -120.648425 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: 5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -164.232478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.232478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.232478 (E_RNA) where: Base-Base interactions energy: -59.484 where: short stacking energy: -46.797 Base-Backbone interact. energy: -1.162 local terms energy: -103.586828 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -149.359492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.359492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.359492 (E_RNA) where: Base-Base interactions energy: -49.062 where: short stacking energy: -47.649 Base-Backbone interact. energy: -1.244 local terms energy: -99.053242 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -568.914360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.914360 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -160.103 Base-Backbone interact. energy: -1.654 local terms energy: -192.588331 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -510.279627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.279627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279627 (E_RNA) where: Base-Base interactions energy: -330.753 where: short stacking energy: -134.218 Base-Backbone interact. energy: -1.533 local terms energy: -177.993349 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -394.356968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.356968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.356968 (E_RNA) where: Base-Base interactions energy: -224.127 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.462 local terms energy: -169.767366 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -34.436 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -364.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648422 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -116.522 Base-Backbone interact. energy: -1.075 local terms energy: -170.156636 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -369.748297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.748297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.748297 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -109.508 Base-Backbone interact. energy: 0.296 local terms energy: -139.653653 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -265.879571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.879571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.879571 (E_RNA) where: Base-Base interactions energy: -140.122 where: short stacking energy: -79.534 Base-Backbone interact. energy: -1.155 local terms energy: -124.602815 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -12.872 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: 31 Temperature: 1.200000 Total energy: -251.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.058593 (E_RNA) where: Base-Base interactions energy: -112.816 where: short stacking energy: -54.087 Base-Backbone interact. energy: -0.660 local terms energy: -137.582970 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.923 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -176.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.429473 (E_RNA) where: Base-Base interactions energy: -68.850 where: short stacking energy: -48.992 Base-Backbone interact. energy: 0.377 local terms energy: -107.956583 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -165.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.541062 (E_RNA) where: Base-Base interactions energy: -54.209 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.607 local terms energy: -110.724512 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -148.223646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.223646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.223646 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -48.158 Base-Backbone interact. energy: 1.790 local terms energy: -101.648371 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -547.212065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212065 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.201 local terms energy: -198.201278 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -511.059310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.059310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.059310 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -138.938 Base-Backbone interact. energy: -0.373 local terms energy: -179.847450 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -400.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.668653 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -117.917 Base-Backbone interact. energy: 1.272 local terms energy: -175.326334 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -34.839 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: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -362.728885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.728885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.728885 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -107.811 Base-Backbone interact. energy: -0.005 local terms energy: -155.611582 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -377.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.176495 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -112.489 Base-Backbone interact. energy: 0.456 local terms energy: -144.612303 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -30.616 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: 32 Temperature: 1.150000 Total energy: -255.743103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.743103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.743103 (E_RNA) where: Base-Base interactions energy: -123.482 where: short stacking energy: -64.946 Base-Backbone interact. energy: 1.081 local terms energy: -133.342611 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -243.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813781 (E_RNA) where: Base-Base interactions energy: -115.328 where: short stacking energy: -51.958 Base-Backbone interact. energy: -1.965 local terms energy: -126.520721 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -175.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.656674 (E_RNA) where: Base-Base interactions energy: -55.576 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.958 local terms energy: -119.122374 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: 3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -166.207934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.207934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.207934 (E_RNA) where: Base-Base interactions energy: -51.517 where: short stacking energy: -28.905 Base-Backbone interact. energy: -2.307 local terms energy: -112.384529 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: 11.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -145.308951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.308951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.308951 (E_RNA) where: Base-Base interactions energy: -50.030 where: short stacking energy: -33.889 Base-Backbone interact. energy: -0.205 local terms energy: -95.073585 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: 11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -564.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278706 (E_RNA) where: Base-Base interactions energy: -368.822 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.029 local terms energy: -195.427664 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -23.480 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -502.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087622 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.536 local terms energy: -174.124346 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.993 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -374.511377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.511377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511377 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -87.125 Base-Backbone interact. energy: -3.098 local terms energy: -153.968106 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -18.961 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -310.169691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.169691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.169691 (E_RNA) where: Base-Base interactions energy: -161.437 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.035 local terms energy: -148.697386 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -16.487 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: 33 Temperature: 1.100000 Total energy: -349.576643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.576643 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.314 local terms energy: -143.487650 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -274.878008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.878008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.878008 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.559 local terms energy: -130.257308 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -244.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.170847 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -66.889 Base-Backbone interact. energy: 1.634 local terms energy: -133.937243 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -171.442752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.442752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.442752 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -39.856 Base-Backbone interact. energy: 1.072 local terms energy: -124.182925 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 2.550 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -186.551934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.551934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.551934 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -55.055 Base-Backbone interact. energy: 0.865 local terms energy: -102.083058 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -20.647 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: 33 Temperature: 1.350000 Total energy: -156.367723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.367723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.367723 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -41.710 Base-Backbone interact. energy: 2.626 local terms energy: -107.183989 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -574.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592642 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.412 local terms energy: -196.889764 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -51.136 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -520.099361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.099361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.099361 (E_RNA) where: Base-Base interactions energy: -350.772 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.029 local terms energy: -169.297902 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -42.738 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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -399.649971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.649971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.649971 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.708 local terms energy: -152.776470 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -23.492 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -340.775788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.775788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.775788 (E_RNA) where: Base-Base interactions energy: -179.355 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.189 local terms energy: -161.231531 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -344.241620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241620 (E_RNA) where: Base-Base interactions energy: -210.511 where: short stacking energy: -88.917 Base-Backbone interact. energy: 3.826 local terms energy: -137.556583 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -275.838104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838104 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.635 local terms energy: -131.897110 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -249.968243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.968243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.968243 (E_RNA) where: Base-Base interactions energy: -122.307 where: short stacking energy: -59.142 Base-Backbone interact. energy: 0.966 local terms energy: -128.627166 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -194.689455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.689455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.689455 (E_RNA) where: Base-Base interactions energy: -83.228 where: short stacking energy: -41.575 Base-Backbone interact. energy: 1.354 local terms energy: -112.815646 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -176.561767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.561767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.561767 (E_RNA) where: Base-Base interactions energy: -59.068 where: short stacking energy: -55.490 Base-Backbone interact. energy: 0.176 local terms energy: -117.669697 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -8.793 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: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -153.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.810515 (E_RNA) where: Base-Base interactions energy: -45.219 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.608 local terms energy: -107.983918 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -12.613 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -578.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232664 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.176 local terms energy: -205.326481 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -509.936416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.936416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.936416 (E_RNA) where: Base-Base interactions energy: -329.840 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.155 local terms energy: -180.251564 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -431.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320190 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -109.133 Base-Backbone interact. energy: -1.133 local terms energy: -168.321401 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -377.456292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.456292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.456292 (E_RNA) where: Base-Base interactions energy: -213.299 where: short stacking energy: -114.546 Base-Backbone interact. energy: 0.076 local terms energy: -164.232724 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -278.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.562466 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.127 local terms energy: -127.809536 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -270.107149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.107149 (E_RNA) where: Base-Base interactions energy: -141.415 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.307 local terms energy: -128.385656 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -13.986 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -247.352499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.352499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.352499 (E_RNA) where: Base-Base interactions energy: -128.070 where: short stacking energy: -63.558 Base-Backbone interact. energy: 1.964 local terms energy: -121.246107 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -219.779861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.779861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.779861 (E_RNA) where: Base-Base interactions energy: -105.356 where: short stacking energy: -56.275 Base-Backbone interact. energy: 1.564 local terms energy: -115.987288 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -167.065198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.065198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.065198 (E_RNA) where: Base-Base interactions energy: -51.374 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.315 local terms energy: -115.375873 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -170.911009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.911009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.911009 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.559 local terms energy: -100.304320 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: 10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.607062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607062 (E_RNA) where: Base-Base interactions energy: -372.935 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.454 local terms energy: -197.217578 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -517.723617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723617 (E_RNA) where: Base-Base interactions energy: -337.944 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.094 local terms energy: -179.685276 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -40.266 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -453.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.430948 (E_RNA) where: Base-Base interactions energy: -286.888 where: short stacking energy: -140.674 Base-Backbone interact. energy: 0.654 local terms energy: -167.196478 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -336.571390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.571390 (E_RNA) where: Base-Base interactions energy: -185.530 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.516 local terms energy: -150.525852 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -300.877523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.877523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.877523 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.508 local terms energy: -130.542370 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -18.125 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: 36 Temperature: 1.150000 Total energy: -253.957131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.957131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.957131 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -77.898 Base-Backbone interact. energy: 0.396 local terms energy: -119.900731 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -13.047 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -241.443963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.443963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.443963 (E_RNA) where: Base-Base interactions energy: -131.092 where: short stacking energy: -68.865 Base-Backbone interact. energy: -1.797 local terms energy: -108.554865 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -227.664582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.664582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.664582 (E_RNA) where: Base-Base interactions energy: -106.425 where: short stacking energy: -60.006 Base-Backbone interact. energy: 0.692 local terms energy: -121.931511 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -182.047000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.047000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.047000 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -49.675 Base-Backbone interact. energy: 0.909 local terms energy: -114.307876 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -157.411466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.411466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.411466 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -45.286 Base-Backbone interact. energy: -1.194 local terms energy: -101.696970 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: 2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -577.119845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119845 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.200 local terms energy: -193.840570 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -55.908 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -513.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426063 (E_RNA) where: Base-Base interactions energy: -338.160 where: short stacking energy: -142.410 Base-Backbone interact. energy: -0.058 local terms energy: -175.207594 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -456.869404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.869404 (E_RNA) where: Base-Base interactions energy: -288.227 where: short stacking energy: -115.379 Base-Backbone interact. energy: -1.142 local terms energy: -167.500951 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -25.773 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -343.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606833 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.438 local terms energy: -137.265872 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -330.934653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.934653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934653 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -91.265 Base-Backbone interact. energy: -1.109 local terms energy: -143.485471 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -255.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.858454 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.552 local terms energy: -140.554369 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -20.129 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -235.253167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.253167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.253167 (E_RNA) where: Base-Base interactions energy: -115.681 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.461 local terms energy: -119.111330 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -221.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.682508 (E_RNA) where: Base-Base interactions energy: -97.622 where: short stacking energy: -53.208 Base-Backbone interact. energy: 0.638 local terms energy: -124.697902 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -178.180511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.180511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.180511 (E_RNA) where: Base-Base interactions energy: -55.741 where: short stacking energy: -53.622 Base-Backbone interact. energy: -2.674 local terms energy: -119.765978 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -162.820456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820456 (E_RNA) where: Base-Base interactions energy: -59.777 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.580 local terms energy: -102.463901 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.697 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -576.774834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774834 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -162.558 Base-Backbone interact. energy: 0.389 local terms energy: -191.552796 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -526.889610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.889610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.889610 (E_RNA) where: Base-Base interactions energy: -343.423 where: short stacking energy: -142.019 Base-Backbone interact. energy: 1.070 local terms energy: -184.536921 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -463.222924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222924 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.549 local terms energy: -168.328717 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -322.508697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.508697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.508697 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.454 local terms energy: -143.336095 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -321.897587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.897587 (E_RNA) where: Base-Base interactions energy: -173.391 where: short stacking energy: -76.549 Base-Backbone interact. energy: -0.647 local terms energy: -147.859596 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -323.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.482128 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -95.368 Base-Backbone interact. energy: -1.491 local terms energy: -136.894833 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -17.804 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -235.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.011850 (E_RNA) where: Base-Base interactions energy: -117.256 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.509 local terms energy: -117.247260 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -225.882310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.882310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.882310 (E_RNA) where: Base-Base interactions energy: -103.674 where: short stacking energy: -41.731 Base-Backbone interact. energy: 2.995 local terms energy: -125.203028 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -201.912215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912215 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.220 local terms energy: -122.898749 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -157.397145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.397145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.397145 (E_RNA) where: Base-Base interactions energy: -52.013 where: short stacking energy: -51.718 Base-Backbone interact. energy: 0.421 local terms energy: -105.805225 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -574.889671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.889671 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.248 local terms energy: -203.794883 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -52.666 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -520.859792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859792 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -141.192 Base-Backbone interact. energy: -1.313 local terms energy: -171.342144 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -472.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.430049 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -130.653 Base-Backbone interact. energy: 0.954 local terms energy: -177.945853 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -38.154 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -336.318512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.318512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.318512 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -89.631 Base-Backbone interact. energy: -1.280 local terms energy: -154.563362 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -277.188051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.188051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.188051 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -98.506 Base-Backbone interact. energy: 0.890 local terms energy: -142.072187 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -377.017393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.017393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.017393 (E_RNA) where: Base-Base interactions energy: -235.414 where: short stacking energy: -104.483 Base-Backbone interact. energy: 0.829 local terms energy: -142.432280 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -242.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.844411 (E_RNA) where: Base-Base interactions energy: -110.895 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.933 local terms energy: -131.015938 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -6.980 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -269.652917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.652917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.652917 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.737 local terms energy: -114.911502 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -22.067 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -218.555379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.555379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.555379 (E_RNA) where: Base-Base interactions energy: -105.484 where: short stacking energy: -69.163 Base-Backbone interact. energy: 0.482 local terms energy: -113.553177 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -0.769 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -152.620358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.620358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.620358 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -24.308 Base-Backbone interact. energy: 1.420 local terms energy: -114.080223 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: 7.872 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -599.633740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633740 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.799 local terms energy: -204.798719 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -528.184291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.184291 (E_RNA) where: Base-Base interactions energy: -351.246 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.232 local terms energy: -176.706661 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -491.776079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776079 (E_RNA) where: Base-Base interactions energy: -316.840 where: short stacking energy: -127.472 Base-Backbone interact. energy: -0.740 local terms energy: -174.196128 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -308.825844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.825844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.825844 (E_RNA) where: Base-Base interactions energy: -172.118 where: short stacking energy: -87.086 Base-Backbone interact. energy: -0.975 local terms energy: -135.733200 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -305.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.831019 (E_RNA) where: Base-Base interactions energy: -164.160 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.230 local terms energy: -141.441678 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -243.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.217954 (E_RNA) where: Base-Base interactions energy: -109.461 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.363 local terms energy: -133.393361 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -14.289 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -267.268016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268016 (E_RNA) where: Base-Base interactions energy: -129.387 where: short stacking energy: -59.527 Base-Backbone interact. energy: 0.089 local terms energy: -137.969909 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -219.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.356628 (E_RNA) where: Base-Base interactions energy: -106.920 where: short stacking energy: -57.252 Base-Backbone interact. energy: 0.398 local terms energy: -112.834574 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -219.408497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408497 (E_RNA) where: Base-Base interactions energy: -106.712 where: short stacking energy: -56.519 Base-Backbone interact. energy: -0.449 local terms energy: -112.247643 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -152.042375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.042375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.042375 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -35.979 Base-Backbone interact. energy: 0.981 local terms energy: -112.307794 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -586.118688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.118688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118688 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.717 local terms energy: -192.313756 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -515.420396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420396 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.772 local terms energy: -192.103799 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -464.679335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.679335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.679335 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -116.047 Base-Backbone interact. energy: -2.518 local terms energy: -168.606185 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -338.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166523 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -98.911 Base-Backbone interact. energy: 3.262 local terms energy: -149.961672 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.447 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -313.738213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.738213 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -94.888 Base-Backbone interact. energy: -1.521 local terms energy: -146.709719 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -319.421083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.421083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.421083 (E_RNA) where: Base-Base interactions energy: -171.045 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.738 local terms energy: -147.637602 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -185.638441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.638441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.638441 (E_RNA) where: Base-Base interactions energy: -63.468 where: short stacking energy: -59.694 Base-Backbone interact. energy: 0.995 local terms energy: -123.165471 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -230.176348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.176348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.176348 (E_RNA) where: Base-Base interactions energy: -107.234 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.242 local terms energy: -122.699932 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -209.285643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.285643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.285643 (E_RNA) where: Base-Base interactions energy: -97.303 where: short stacking energy: -46.290 Base-Backbone interact. energy: 0.642 local terms energy: -112.624656 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -149.510819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.510819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.510819 (E_RNA) where: Base-Base interactions energy: -47.409 where: short stacking energy: -41.551 Base-Backbone interact. energy: 2.297 local terms energy: -104.399177 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: 8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -532.227585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.227585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227585 (E_RNA) where: Base-Base interactions energy: -345.491 where: short stacking energy: -156.027 Base-Backbone interact. energy: 0.912 local terms energy: -187.648575 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -27.795 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -559.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180192 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.210 local terms energy: -188.585968 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -471.737964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.737964 (E_RNA) where: Base-Base interactions energy: -292.969 where: short stacking energy: -138.228 Base-Backbone interact. energy: -1.233 local terms energy: -177.536161 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -406.828353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.828353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.828353 (E_RNA) where: Base-Base interactions energy: -246.321 where: short stacking energy: -109.937 Base-Backbone interact. energy: 0.541 local terms energy: -161.048302 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -296.304738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.304738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.304738 (E_RNA) where: Base-Base interactions energy: -150.346 where: short stacking energy: -88.732 Base-Backbone interact. energy: -1.351 local terms energy: -144.607550 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -16.421 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -294.382672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.382672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.382672 (E_RNA) where: Base-Base interactions energy: -155.748 where: short stacking energy: -77.688 Base-Backbone interact. energy: 0.336 local terms energy: -138.971103 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -237.367621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.367621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.367621 (E_RNA) where: Base-Base interactions energy: -116.182 where: short stacking energy: -73.364 Base-Backbone interact. energy: 0.734 local terms energy: -121.919028 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -6.976 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -189.631280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.631280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.631280 (E_RNA) where: Base-Base interactions energy: -53.967 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.416 local terms energy: -135.249100 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -234.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.757191 (E_RNA) where: Base-Base interactions energy: -121.589 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.314 local terms energy: -112.853675 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -144.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.927213 (E_RNA) where: Base-Base interactions energy: -43.371 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.144 local terms energy: -101.411505 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -538.465126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.465126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465126 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -147.046 Base-Backbone interact. energy: 1.337 local terms energy: -182.743918 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -561.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868834 (E_RNA) where: Base-Base interactions energy: -361.769 where: short stacking energy: -155.527 Base-Backbone interact. energy: -1.010 local terms energy: -199.089771 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -482.708048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708048 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -141.822 Base-Backbone interact. energy: 0.153 local terms energy: -170.475394 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -411.579257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579257 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.263 local terms energy: -155.213990 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -30.679 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: 43 Temperature: 1.100000 Total energy: -302.088992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.088992 (E_RNA) where: Base-Base interactions energy: -167.767 where: short stacking energy: -86.508 Base-Backbone interact. energy: 4.560 local terms energy: -138.881724 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -284.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.570067 (E_RNA) where: Base-Base interactions energy: -145.676 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.736 local terms energy: -138.158041 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -235.343898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.343898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.343898 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.318 local terms energy: -119.520534 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -37.879 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -218.832020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.832020 (E_RNA) where: Base-Base interactions energy: -106.903 where: short stacking energy: -47.024 Base-Backbone interact. energy: 2.495 local terms energy: -114.423523 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: 3.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -154.716402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.716402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.716402 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.300 local terms energy: -111.684423 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -160.499223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.499223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.499223 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.460 local terms energy: -105.003879 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -574.050999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050999 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.595 local terms energy: -194.819763 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -51.299 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -526.894784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894784 (E_RNA) where: Base-Base interactions energy: -351.276 where: short stacking energy: -146.452 Base-Backbone interact. energy: -1.223 local terms energy: -174.396172 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -480.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234039 (E_RNA) where: Base-Base interactions energy: -315.349 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.171 local terms energy: -164.713415 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.244 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: 44 Temperature: 1.050000 Total energy: -430.544702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.544702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.544702 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.990 local terms energy: -171.215060 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -37.963 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -382.483791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.483791 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -101.811 Base-Backbone interact. energy: 1.069 local terms energy: -154.568612 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -28.209 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -283.124581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.124581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.124581 (E_RNA) where: Base-Base interactions energy: -137.877 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.252 local terms energy: -144.995142 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -244.246109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.246109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.246109 (E_RNA) where: Base-Base interactions energy: -113.235 where: short stacking energy: -68.806 Base-Backbone interact. energy: -0.440 local terms energy: -130.570980 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -216.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.083616 (E_RNA) where: Base-Base interactions energy: -98.555 where: short stacking energy: -46.588 Base-Backbone interact. energy: 0.938 local terms energy: -118.466646 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -171.651822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.651822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.651822 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -50.555 Base-Backbone interact. energy: 5.357 local terms energy: -115.561352 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -1.415 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -156.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.597496 (E_RNA) where: Base-Base interactions energy: -47.045 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.207 local terms energy: -109.345538 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: 7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -587.162097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162097 (E_RNA) where: Base-Base interactions energy: -389.248 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.207 local terms energy: -197.707417 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -516.095922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095922 (E_RNA) where: Base-Base interactions energy: -332.573 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.234 local terms energy: -183.289062 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -24.511 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -480.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592728 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.216 local terms energy: -173.799378 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -19.321 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -432.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.482220 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.683 local terms energy: -162.634120 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -29.909 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: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -379.438474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.438474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.438474 (E_RNA) where: Base-Base interactions energy: -235.915 where: short stacking energy: -112.407 Base-Backbone interact. energy: 0.506 local terms energy: -144.029883 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -252.955231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.955231 (E_RNA) where: Base-Base interactions energy: -128.844 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.524 local terms energy: -123.586652 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -265.091118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.091118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.091118 (E_RNA) where: Base-Base interactions energy: -140.675 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.654 local terms energy: -123.762330 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -9.920 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -226.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074050 (E_RNA) where: Base-Base interactions energy: -131.326 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.541 local terms energy: -94.207862 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: 4.210 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: 45 Temperature: 1.300000 Total energy: -168.540515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.540515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.540515 (E_RNA) where: Base-Base interactions energy: -68.859 where: short stacking energy: -35.969 Base-Backbone interact. energy: 0.380 local terms energy: -100.062452 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: 5.499 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -150.149687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.149687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.149687 (E_RNA) where: Base-Base interactions energy: -47.015 where: short stacking energy: -39.632 Base-Backbone interact. energy: 0.113 local terms energy: -103.247579 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: 4.874 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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -559.885022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885022 (E_RNA) where: Base-Base interactions energy: -358.410 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.425 local terms energy: -201.050169 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -522.271773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271773 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -133.032 Base-Backbone interact. energy: 0.558 local terms energy: -178.735904 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -466.429728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.429728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.429728 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.903 local terms energy: -169.045827 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -421.978679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.978679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978679 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.105 local terms energy: -152.346932 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -395.298307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298307 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -118.084 Base-Backbone interact. energy: -1.062 local terms energy: -149.370655 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -257.735368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.735368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.735368 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -84.275 Base-Backbone interact. energy: 0.325 local terms energy: -130.352017 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -230.040874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.040874 (E_RNA) where: Base-Base interactions energy: -113.200 where: short stacking energy: -66.784 Base-Backbone interact. energy: 2.374 local terms energy: -119.214882 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -4.671 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -231.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.917188 (E_RNA) where: Base-Base interactions energy: -111.599 where: short stacking energy: -64.269 Base-Backbone interact. energy: 1.683 local terms energy: -122.001161 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -200.786249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786249 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -49.777 Base-Backbone interact. energy: -0.381 local terms energy: -118.896567 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -141.741652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.741652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.741652 (E_RNA) where: Base-Base interactions energy: -50.691 where: short stacking energy: -32.550 Base-Backbone interact. energy: 0.359 local terms energy: -91.409914 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: 2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -568.292130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.292130 (E_RNA) where: Base-Base interactions energy: -363.962 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.144 local terms energy: -204.186587 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -27.579 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -516.335695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.335695 (E_RNA) where: Base-Base interactions energy: -334.592 where: short stacking energy: -138.052 Base-Backbone interact. energy: 0.544 local terms energy: -182.287617 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.247 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -489.110737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.110737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.110737 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.369 local terms energy: -175.244405 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -42.365 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -460.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.738191 (E_RNA) where: Base-Base interactions energy: -294.080 where: short stacking energy: -133.600 Base-Backbone interact. energy: -1.894 local terms energy: -164.764525 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -374.212546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.212546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.212546 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.694 local terms energy: -158.847262 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -22.180 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -282.699744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.699744 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.343 local terms energy: -122.016776 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -12.008 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -240.275657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.275657 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -53.355 Base-Backbone interact. energy: -1.141 local terms energy: -103.582499 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -206.263823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.263823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.263823 (E_RNA) where: Base-Base interactions energy: -85.201 where: short stacking energy: -47.478 Base-Backbone interact. energy: 0.955 local terms energy: -122.017448 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -207.912335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912335 (E_RNA) where: Base-Base interactions energy: -93.694 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.529 local terms energy: -113.689391 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -11.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -162.547522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.547522 (E_RNA) where: Base-Base interactions energy: -54.741 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.714 local terms energy: -107.092522 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -564.420711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420711 (E_RNA) where: Base-Base interactions energy: -367.854 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.420 local terms energy: -196.147017 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -522.404893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.404893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404893 (E_RNA) where: Base-Base interactions energy: -338.958 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.244 local terms energy: -183.202215 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -40.030 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: 48 Temperature: 1.000000 Total energy: -491.047279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.047279 (E_RNA) where: Base-Base interactions energy: -326.053 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.017 local terms energy: -164.977435 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -459.554689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.554689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.554689 (E_RNA) where: Base-Base interactions energy: -298.709 where: short stacking energy: -126.122 Base-Backbone interact. energy: 0.574 local terms energy: -161.420177 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -36.946 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: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -377.124154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124154 (E_RNA) where: Base-Base interactions energy: -223.834 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.403 local terms energy: -152.887566 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -21.906 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -276.487367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.487367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.487367 (E_RNA) where: Base-Base interactions energy: -145.329 where: short stacking energy: -68.843 Base-Backbone interact. energy: -0.427 local terms energy: -130.731528 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -195.345687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.345687 (E_RNA) where: Base-Base interactions energy: -79.472 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.275 local terms energy: -115.598760 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -244.482546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482546 (E_RNA) where: Base-Base interactions energy: -139.929 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.253 local terms energy: -104.300573 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -184.768038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.768038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.768038 (E_RNA) where: Base-Base interactions energy: -68.749 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.414 local terms energy: -115.604559 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -191.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.893110 (E_RNA) where: Base-Base interactions energy: -93.170 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.748 local terms energy: -97.974931 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: 7.342 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -559.719576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719576 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.346 local terms energy: -194.812206 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -529.254784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254784 (E_RNA) where: Base-Base interactions energy: -340.442 where: short stacking energy: -136.385 Base-Backbone interact. energy: -1.821 local terms energy: -186.991489 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -502.912785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912785 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.403 local terms energy: -180.230356 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -43.198 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -362.357630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.357630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357630 (E_RNA) where: Base-Base interactions energy: -209.441 where: short stacking energy: -92.907 Base-Backbone interact. energy: -2.220 local terms energy: -150.696702 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -395.388219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.388219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388219 (E_RNA) where: Base-Base interactions energy: -235.965 where: short stacking energy: -111.106 Base-Backbone interact. energy: -1.170 local terms energy: -158.253126 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -26.837 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -278.626170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.626170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626170 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -81.039 Base-Backbone interact. energy: -0.574 local terms energy: -128.594712 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -18.598 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -215.286014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.286014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.286014 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.415 local terms energy: -119.164606 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -205.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.820377 (E_RNA) where: Base-Base interactions energy: -83.948 where: short stacking energy: -54.999 Base-Backbone interact. energy: -1.476 local terms energy: -120.396146 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -18.990 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -172.291382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.291382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.291382 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -47.952 Base-Backbone interact. energy: -1.298 local terms energy: -109.595523 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -165.347252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.347252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.347252 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.698 local terms energy: -104.576788 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -532.275212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.275212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275212 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.643 local terms energy: -191.224540 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -537.355789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355789 (E_RNA) where: Base-Base interactions energy: -356.236 where: short stacking energy: -154.639 Base-Backbone interact. energy: 0.950 local terms energy: -182.070061 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -482.158020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.158020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.158020 (E_RNA) where: Base-Base interactions energy: -305.814 where: short stacking energy: -134.716 Base-Backbone interact. energy: 0.294 local terms energy: -176.638206 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -376.977111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977111 (E_RNA) where: Base-Base interactions energy: -226.083 where: short stacking energy: -104.619 Base-Backbone interact. energy: 0.695 local terms energy: -151.589250 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.527 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -429.447693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.447693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.447693 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.963 local terms energy: -171.019512 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -295.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151648 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.351 local terms energy: -133.962558 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -200.281472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.281472 (E_RNA) where: Base-Base interactions energy: -86.022 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.197 local terms energy: -114.061684 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -178.852114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.852114 (E_RNA) where: Base-Base interactions energy: -59.342 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.723 local terms energy: -118.787070 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -148.037232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.037232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.037232 (E_RNA) where: Base-Base interactions energy: -43.988 where: short stacking energy: -33.662 Base-Backbone interact. energy: 1.287 local terms energy: -105.335676 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: 4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -152.881946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.881946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.881946 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.647 local terms energy: -103.682234 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -538.075242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075242 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -143.094 Base-Backbone interact. energy: -0.348 local terms energy: -175.740796 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -38.490 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -523.160333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.160333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160333 (E_RNA) where: Base-Base interactions energy: -333.394 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.201 local terms energy: -189.565488 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -45.888 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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -483.405559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.405559 (E_RNA) where: Base-Base interactions energy: -306.679 where: short stacking energy: -130.735 Base-Backbone interact. energy: 2.224 local terms energy: -178.950923 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -41.341 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: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -433.175991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.175991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.175991 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.893 local terms energy: -150.932453 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -394.418240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.418240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.418240 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -106.569 Base-Backbone interact. energy: -1.902 local terms energy: -145.881907 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -337.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.178568 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.414 local terms energy: -152.565447 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -199.300240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.300240 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -49.617 Base-Backbone interact. energy: -1.668 local terms energy: -122.276078 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -1.443 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -205.079060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.079060 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -59.765 Base-Backbone interact. energy: 3.906 local terms energy: -116.597589 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -170.672930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.672930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.672930 (E_RNA) where: Base-Base interactions energy: -80.759 where: short stacking energy: -61.262 Base-Backbone interact. energy: 1.463 local terms energy: -91.376600 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: 8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -156.422448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.422448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.422448 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -41.667 Base-Backbone interact. energy: 1.054 local terms energy: -112.794205 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -540.372844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.372844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372844 (E_RNA) where: Base-Base interactions energy: -356.591 where: short stacking energy: -125.747 Base-Backbone interact. energy: -0.657 local terms energy: -183.124218 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.595 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -539.805065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.805065 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.549 local terms energy: -189.417238 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -485.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963087 (E_RNA) where: Base-Base interactions energy: -317.105 where: short stacking energy: -135.593 Base-Backbone interact. energy: -2.276 local terms energy: -166.582296 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -437.365411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.365411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.365411 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.554 local terms energy: -167.821700 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -405.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.925188 (E_RNA) where: Base-Base interactions energy: -235.971 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.850 local terms energy: -169.103977 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -331.573633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.573633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573633 (E_RNA) where: Base-Base interactions energy: -197.227 where: short stacking energy: -98.268 Base-Backbone interact. energy: -0.192 local terms energy: -134.154778 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -16.197 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -222.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889860 (E_RNA) where: Base-Base interactions energy: -91.846 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.170 local terms energy: -130.873247 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -184.480414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.480414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.480414 (E_RNA) where: Base-Base interactions energy: -88.428 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.441 local terms energy: -95.611371 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -182.461470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.461470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.461470 (E_RNA) where: Base-Base interactions energy: -65.278 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.367 local terms energy: -116.817072 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -11.433 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -152.547866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.547866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.547866 (E_RNA) where: Base-Base interactions energy: -49.849 where: short stacking energy: -39.283 Base-Backbone interact. energy: 2.013 local terms energy: -104.711075 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -0.224 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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -551.321382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.321382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321382 (E_RNA) where: Base-Base interactions energy: -364.869 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.433 local terms energy: -186.885307 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -43.575 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -545.206305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.206305 (E_RNA) where: Base-Base interactions energy: -348.377 where: short stacking energy: -161.573 Base-Backbone interact. energy: -1.233 local terms energy: -195.596614 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -485.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.727163 (E_RNA) where: Base-Base interactions energy: -307.169 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.950 local terms energy: -177.608275 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.453 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: 53 Temperature: 1.050000 Total energy: -436.592803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.592803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.592803 (E_RNA) where: Base-Base interactions energy: -266.095 where: short stacking energy: -123.529 Base-Backbone interact. energy: 0.025 local terms energy: -170.521965 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -365.554474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.554474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.554474 (E_RNA) where: Base-Base interactions energy: -209.001 where: short stacking energy: -107.005 Base-Backbone interact. energy: 1.204 local terms energy: -157.757461 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -28.300 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: 53 Temperature: 1.150000 Total energy: -336.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.079818 (E_RNA) where: Base-Base interactions energy: -189.787 where: short stacking energy: -90.386 Base-Backbone interact. energy: -0.094 local terms energy: -146.199017 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -269.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.159514 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -71.043 Base-Backbone interact. energy: -0.905 local terms energy: -124.457603 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -187.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.404980 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -55.881 Base-Backbone interact. energy: 3.105 local terms energy: -103.130432 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: 1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -175.946234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.946234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.946234 (E_RNA) where: Base-Base interactions energy: -70.685 where: short stacking energy: -44.792 Base-Backbone interact. energy: -0.471 local terms energy: -104.790429 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -156.475260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.475260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.475260 (E_RNA) where: Base-Base interactions energy: -57.078 where: short stacking energy: -47.708 Base-Backbone interact. energy: -1.023 local terms energy: -98.374830 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -526.584702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584702 (E_RNA) where: Base-Base interactions energy: -348.024 where: short stacking energy: -154.873 Base-Backbone interact. energy: 0.437 local terms energy: -178.997918 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -24.724 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -547.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628620 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -146.460 Base-Backbone interact. energy: 0.913 local terms energy: -189.149630 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -505.126649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.126649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126649 (E_RNA) where: Base-Base interactions energy: -326.926 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.537 local terms energy: -177.664208 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -427.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368438 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.287 local terms energy: -172.470744 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -350.666492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.666492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.666492 (E_RNA) where: Base-Base interactions energy: -203.194 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.400 local terms energy: -147.072333 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -21.384 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -302.881771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.881771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.881771 (E_RNA) where: Base-Base interactions energy: -166.931 where: short stacking energy: -82.503 Base-Backbone interact. energy: 0.267 local terms energy: -136.217773 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -258.758254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.758254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.758254 (E_RNA) where: Base-Base interactions energy: -132.956 where: short stacking energy: -62.808 Base-Backbone interact. energy: 0.535 local terms energy: -126.337681 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -174.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.990205 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -34.650 Base-Backbone interact. energy: -1.041 local terms energy: -116.203904 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: 4.747 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -164.763467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.763467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.763467 (E_RNA) where: Base-Base interactions energy: -62.358 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.066 local terms energy: -102.338904 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -172.879795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.879795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.879795 (E_RNA) where: Base-Base interactions energy: -56.048 where: short stacking energy: -41.071 Base-Backbone interact. energy: -1.612 local terms energy: -115.219933 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: 1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -548.128535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.128535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.128535 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.122 local terms energy: -199.317739 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -24.828 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -529.908696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.908696 (E_RNA) where: Base-Base interactions energy: -342.712 where: short stacking energy: -140.281 Base-Backbone interact. energy: 2.918 local terms energy: -190.115146 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -32.920 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -510.766382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766382 (E_RNA) where: Base-Base interactions energy: -332.443 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.344 local terms energy: -177.979155 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -435.161718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.161718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.161718 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.312 local terms energy: -170.811751 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -347.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.669529 (E_RNA) where: Base-Base interactions energy: -202.230 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.741 local terms energy: -144.698424 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -288.746667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.746667 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -78.396 Base-Backbone interact. energy: -1.232 local terms energy: -118.537311 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -244.678938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.678938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.678938 (E_RNA) where: Base-Base interactions energy: -123.511 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.778 local terms energy: -120.388973 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -175.282906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.282906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.282906 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -45.991 Base-Backbone interact. energy: -1.227 local terms energy: -112.810859 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -163.564876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.564876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564876 (E_RNA) where: Base-Base interactions energy: -51.307 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.867 local terms energy: -111.391149 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -156.151025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.151025 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -34.550 Base-Backbone interact. energy: -2.324 local terms energy: -114.427881 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -521.173224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.173224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173224 (E_RNA) where: Base-Base interactions energy: -349.170 where: short stacking energy: -136.467 Base-Backbone interact. energy: 0.425 local terms energy: -172.427975 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -42.651 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -550.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912961 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.140 local terms energy: -194.714220 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -542.670037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670037 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -144.788 Base-Backbone interact. energy: 0.686 local terms energy: -182.436944 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -451.234244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.234244 (E_RNA) where: Base-Base interactions energy: -269.379 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.043 local terms energy: -181.811740 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -355.804865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.804865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.804865 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -91.262 Base-Backbone interact. energy: 0.049 local terms energy: -154.131326 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -279.244020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.244020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.244020 (E_RNA) where: Base-Base interactions energy: -143.285 where: short stacking energy: -80.612 Base-Backbone interact. energy: 0.080 local terms energy: -136.039091 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -192.964212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.964212 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.498 local terms energy: -122.995088 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -227.983360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983360 (E_RNA) where: Base-Base interactions energy: -117.163 where: short stacking energy: -47.393 Base-Backbone interact. energy: -0.838 local terms energy: -109.982182 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -6.698 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -172.001825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.001825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.001825 (E_RNA) where: Base-Base interactions energy: -46.436 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.236 local terms energy: -125.329104 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.913 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: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -168.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.548776 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -47.035 Base-Backbone interact. energy: 2.467 local terms energy: -111.584872 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -9.514 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -548.616691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616691 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.322 local terms energy: -176.948686 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.761 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: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -563.087797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.087797 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.200 local terms energy: -193.976480 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -537.088191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088191 (E_RNA) where: Base-Base interactions energy: -358.215 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.885 local terms energy: -177.988640 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -433.534419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.534419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.534419 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.893 local terms energy: -171.117083 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -356.956749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.956749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.956749 (E_RNA) where: Base-Base interactions energy: -213.654 where: short stacking energy: -85.671 Base-Backbone interact. energy: -1.767 local terms energy: -141.535383 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -286.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.688249 (E_RNA) where: Base-Base interactions energy: -147.238 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.717 local terms energy: -138.733589 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -177.754578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.754578 (E_RNA) where: Base-Base interactions energy: -76.247 where: short stacking energy: -54.841 Base-Backbone interact. energy: 0.604 local terms energy: -102.111624 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -202.900312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.900312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.900312 (E_RNA) where: Base-Base interactions energy: -85.611 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.084 local terms energy: -117.205347 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -178.203676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.203676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.203676 (E_RNA) where: Base-Base interactions energy: -78.407 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.898 local terms energy: -98.899273 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: 7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -155.190206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.190206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.190206 (E_RNA) where: Base-Base interactions energy: -52.216 where: short stacking energy: -30.530 Base-Backbone interact. energy: 3.203 local terms energy: -106.177054 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 8.447 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -562.486630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486630 (E_RNA) where: Base-Base interactions energy: -380.922 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.803 local terms energy: -180.761395 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -532.667444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.667444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.667444 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -137.962 Base-Backbone interact. energy: -0.642 local terms energy: -182.177424 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -43.773 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -527.019953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.019953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019953 (E_RNA) where: Base-Base interactions energy: -338.820 where: short stacking energy: -158.995 Base-Backbone interact. energy: -1.004 local terms energy: -187.196369 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -53.970 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -420.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.029447 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -121.046 Base-Backbone interact. energy: -1.368 local terms energy: -154.377364 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -31.627 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -351.576643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.576643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.576643 (E_RNA) where: Base-Base interactions energy: -206.451 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.344 local terms energy: -144.781294 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -313.716477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.716477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.716477 (E_RNA) where: Base-Base interactions energy: -158.517 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.795 local terms energy: -154.403899 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -177.368970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.368970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.368970 (E_RNA) where: Base-Base interactions energy: -70.995 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.836 local terms energy: -105.538195 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.496 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -167.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478941 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -49.376 Base-Backbone interact. energy: -0.703 local terms energy: -108.108870 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -185.068111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.068111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.068111 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.785 local terms energy: -123.398451 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -138.747317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747317 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -38.869 Base-Backbone interact. energy: 1.336 local terms energy: -95.408930 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: 10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -570.600664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.600664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600664 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -151.965 Base-Backbone interact. energy: -1.908 local terms energy: -179.759543 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -534.380336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380336 (E_RNA) where: Base-Base interactions energy: -346.389 where: short stacking energy: -156.012 Base-Backbone interact. energy: -1.313 local terms energy: -186.678834 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -509.472695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.472695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472695 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.833 local terms energy: -173.731685 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -39.799 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -377.794375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.794375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.794375 (E_RNA) where: Base-Base interactions energy: -228.196 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.239 local terms energy: -149.359136 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -429.746845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.746845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.746845 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.469 local terms energy: -167.919003 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -325.063666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063666 (E_RNA) where: Base-Base interactions energy: -180.728 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.501 local terms energy: -143.834256 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -23.741 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -224.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744616 (E_RNA) where: Base-Base interactions energy: -101.309 where: short stacking energy: -66.839 Base-Backbone interact. energy: 0.957 local terms energy: -124.392156 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -176.708900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.708900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.708900 (E_RNA) where: Base-Base interactions energy: -54.482 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.390 local terms energy: -121.837156 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -172.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.831800 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.777 local terms energy: -101.536581 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -164.020096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.020096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.020096 (E_RNA) where: Base-Base interactions energy: -53.074 where: short stacking energy: -47.094 Base-Backbone interact. energy: 1.630 local terms energy: -112.576328 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: 1.815 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -560.419775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419775 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.452 local terms energy: -195.799344 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -50.314 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: 60 Temperature: 0.950000 Total energy: -565.622946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622946 (E_RNA) where: Base-Base interactions energy: -379.385 where: short stacking energy: -154.311 Base-Backbone interact. energy: 0.173 local terms energy: -186.410794 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.879 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -530.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333562 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.908 local terms energy: -171.485898 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -372.489938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.489938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.489938 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.336 local terms energy: -155.013407 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -19.770 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -405.116968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.116968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.116968 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.453 local terms energy: -154.931033 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -317.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.454663 (E_RNA) where: Base-Base interactions energy: -183.039 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.937 local terms energy: -133.479481 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -212.258302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.258302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.258302 (E_RNA) where: Base-Base interactions energy: -93.036 where: short stacking energy: -55.435 Base-Backbone interact. energy: -1.704 local terms energy: -117.517800 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -24.256 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -177.495684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.495684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.495684 (E_RNA) where: Base-Base interactions energy: -78.952 where: short stacking energy: -44.781 Base-Backbone interact. energy: 0.423 local terms energy: -98.966926 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -181.999262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.999262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.999262 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -49.727 Base-Backbone interact. energy: 5.937 local terms energy: -100.694265 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: 4.175 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -154.724118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.724118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.724118 (E_RNA) where: Base-Base interactions energy: -44.610 where: short stacking energy: -40.597 Base-Backbone interact. energy: 0.156 local terms energy: -110.270217 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.382 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -555.368592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368592 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.739 local terms energy: -196.098345 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -538.852515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852515 (E_RNA) where: Base-Base interactions energy: -355.873 where: short stacking energy: -140.083 Base-Backbone interact. energy: 0.678 local terms energy: -183.656840 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -533.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.816405 (E_RNA) where: Base-Base interactions energy: -351.986 where: short stacking energy: -141.879 Base-Backbone interact. energy: -1.352 local terms energy: -180.478232 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -415.742327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.742327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.742327 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.591 local terms energy: -157.050499 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -33.883 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: 61 Temperature: 1.100000 Total energy: -350.941346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.941346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.941346 (E_RNA) where: Base-Base interactions energy: -207.060 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.673 local terms energy: -143.207857 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -20.593 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -286.917117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.917117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.917117 (E_RNA) where: Base-Base interactions energy: -154.655 where: short stacking energy: -67.884 Base-Backbone interact. energy: 1.436 local terms energy: -133.697933 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -4.863 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -223.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.979749 (E_RNA) where: Base-Base interactions energy: -111.555 where: short stacking energy: -63.292 Base-Backbone interact. energy: -1.180 local terms energy: -111.244633 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -178.210043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.210043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.210043 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -45.882 Base-Backbone interact. energy: -0.306 local terms energy: -109.938412 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: 12.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -180.807309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.807309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.807309 (E_RNA) where: Base-Base interactions energy: -56.301 where: short stacking energy: -49.036 Base-Backbone interact. energy: -1.177 local terms energy: -123.329347 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -155.709311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.709311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.709311 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -51.115 Base-Backbone interact. energy: -0.289 local terms energy: -103.381619 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -13.250 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -547.475773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475773 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -156.579 Base-Backbone interact. energy: -1.429 local terms energy: -191.463992 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -553.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553555 (E_RNA) where: Base-Base interactions energy: -376.364 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.682 local terms energy: -176.507542 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -42.299 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -546.960064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960064 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.760 local terms energy: -189.805266 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -466.660351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.660351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660351 (E_RNA) where: Base-Base interactions energy: -294.082 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.734 local terms energy: -171.843942 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -368.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.196375 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -108.814 Base-Backbone interact. energy: -0.487 local terms energy: -145.615530 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -298.881144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881144 (E_RNA) where: Base-Base interactions energy: -156.984 where: short stacking energy: -61.580 Base-Backbone interact. energy: -1.991 local terms energy: -139.906819 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -190.897286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.897286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.897286 (E_RNA) where: Base-Base interactions energy: -61.447 where: short stacking energy: -61.357 Base-Backbone interact. energy: 0.166 local terms energy: -129.616347 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -183.533730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.533730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.533730 (E_RNA) where: Base-Base interactions energy: -72.883 where: short stacking energy: -55.464 Base-Backbone interact. energy: -1.587 local terms energy: -109.063824 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -1.171 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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -162.399188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.399188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399188 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -37.752 Base-Backbone interact. energy: -0.444 local terms energy: -110.353138 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -162.820430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.820430 (E_RNA) where: Base-Base interactions energy: -57.092 where: short stacking energy: -49.805 Base-Backbone interact. energy: -1.076 local terms energy: -104.652717 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -555.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612863 (E_RNA) where: Base-Base interactions energy: -362.992 where: short stacking energy: -164.412 Base-Backbone interact. energy: -1.273 local terms energy: -191.348323 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -538.516187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516187 (E_RNA) where: Base-Base interactions energy: -345.929 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.339 local terms energy: -192.248244 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -546.810190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.810190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.810190 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -135.615 Base-Backbone interact. energy: 0.053 local terms energy: -176.652631 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -457.287476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.287476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.287476 (E_RNA) where: Base-Base interactions energy: -289.367 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.590 local terms energy: -167.330624 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -369.564924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.564924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.564924 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -108.372 Base-Backbone interact. energy: 0.642 local terms energy: -155.439161 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -27.450 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -343.038865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.038865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.038865 (E_RNA) where: Base-Base interactions energy: -205.010 where: short stacking energy: -90.269 Base-Backbone interact. energy: -1.436 local terms energy: -136.592766 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -177.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.702549 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.890 local terms energy: -114.086366 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -0.999 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -177.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.642554 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -57.347 Base-Backbone interact. energy: 0.098 local terms energy: -116.849014 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -165.644758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.644758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.644758 (E_RNA) where: Base-Base interactions energy: -57.966 where: short stacking energy: -53.873 Base-Backbone interact. energy: 0.050 local terms energy: -107.728044 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: 4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -146.033887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.033887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.033887 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -40.283 Base-Backbone interact. energy: 1.923 local terms energy: -102.047051 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -8.948 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: 64 Temperature: 0.900000 Total energy: -565.208121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.208121 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -143.392 Base-Backbone interact. energy: -2.164 local terms energy: -184.019860 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -539.665667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.665667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.665667 (E_RNA) where: Base-Base interactions energy: -345.994 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.557 local terms energy: -193.114966 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -538.217596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.217596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217596 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -131.641 Base-Backbone interact. energy: -1.204 local terms energy: -176.480493 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -460.553344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.553344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.553344 (E_RNA) where: Base-Base interactions energy: -292.034 where: short stacking energy: -134.742 Base-Backbone interact. energy: -1.496 local terms energy: -167.023441 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -44.279 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: 64 Temperature: 1.100000 Total energy: -378.711943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.711943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711943 (E_RNA) where: Base-Base interactions energy: -230.158 where: short stacking energy: -110.681 Base-Backbone interact. energy: -0.957 local terms energy: -147.597267 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -363.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.929811 (E_RNA) where: Base-Base interactions energy: -227.110 where: short stacking energy: -105.692 Base-Backbone interact. energy: -1.054 local terms energy: -135.765130 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -199.019513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.019513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.019513 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -41.540 Base-Backbone interact. energy: 1.202 local terms energy: -118.489246 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -17.429 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -180.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.188445 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.359 local terms energy: -123.690428 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -184.941423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.941423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.941423 (E_RNA) where: Base-Base interactions energy: -73.461 where: short stacking energy: -43.746 Base-Backbone interact. energy: -0.274 local terms energy: -111.206873 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -15.295 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -150.780226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.780226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.780226 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -37.684 Base-Backbone interact. energy: -0.430 local terms energy: -107.593535 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 1.289 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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -570.487072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487072 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.645 local terms energy: -193.522364 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -549.553650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.553650 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -166.573 Base-Backbone interact. energy: 0.158 local terms energy: -189.580448 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -538.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527594 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.860 local terms energy: -166.898957 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.864 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -430.178819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.178819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.178819 (E_RNA) where: Base-Base interactions energy: -262.841 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.293 local terms energy: -167.044944 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -481.099882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099882 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.475 local terms energy: -190.337804 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -53.005 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: 65 Temperature: 1.150000 Total energy: -358.115036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.115036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.115036 (E_RNA) where: Base-Base interactions energy: -217.168 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.288 local terms energy: -140.658737 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -205.981048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.981048 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -69.107 Base-Backbone interact. energy: 0.092 local terms energy: -129.495299 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -175.026664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.026664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.026664 (E_RNA) where: Base-Base interactions energy: -57.748 where: short stacking energy: -45.108 Base-Backbone interact. energy: -0.892 local terms energy: -116.386689 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -152.049984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.049984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.049984 (E_RNA) where: Base-Base interactions energy: -51.136 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.618 local terms energy: -101.531395 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -180.378178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.378178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.378178 (E_RNA) where: Base-Base interactions energy: -80.752 where: short stacking energy: -45.157 Base-Backbone interact. energy: 1.207 local terms energy: -100.832413 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -12.476 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: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -586.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.892637 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.791 local terms energy: -189.372071 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -31.947 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -547.303543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.303543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.303543 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.540 local terms energy: -202.297364 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -57.830 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -539.654390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654390 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.133 local terms energy: -182.684269 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -37.016 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -431.773096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.773096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.773096 (E_RNA) where: Base-Base interactions energy: -268.980 where: short stacking energy: -119.876 Base-Backbone interact. energy: 1.669 local terms energy: -164.463011 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -38.707 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -479.279232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.279232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.279232 (E_RNA) where: Base-Base interactions energy: -299.056 where: short stacking energy: -131.759 Base-Backbone interact. energy: -1.173 local terms energy: -179.050305 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -44.611 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: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -352.417310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417310 (E_RNA) where: Base-Base interactions energy: -220.941 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.346 local terms energy: -131.130025 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -12.150 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -185.898175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.898175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.898175 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -51.288 Base-Backbone interact. energy: 1.521 local terms energy: -117.165067 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -208.502553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.502553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.502553 (E_RNA) where: Base-Base interactions energy: -89.639 where: short stacking energy: -72.281 Base-Backbone interact. energy: 0.649 local terms energy: -119.512017 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -180.661463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.661463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.661463 (E_RNA) where: Base-Base interactions energy: -76.296 where: short stacking energy: -46.128 Base-Backbone interact. energy: -1.424 local terms energy: -102.941242 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 2.822 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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -151.778925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.778925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.778925 (E_RNA) where: Base-Base interactions energy: -54.525 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.057 local terms energy: -97.196807 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -572.517777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517777 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.652 local terms energy: -179.128534 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -552.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.736084 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -152.729 Base-Backbone interact. energy: 0.578 local terms energy: -202.178793 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -530.971614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971614 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.897 local terms energy: -178.604566 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -504.937179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937179 (E_RNA) where: Base-Base interactions energy: -313.616 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.909 local terms energy: -190.411901 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -404.897592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.897592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.897592 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -109.982 Base-Backbone interact. energy: -0.270 local terms energy: -157.485776 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -28.683 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: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -372.232468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.232468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.232468 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -95.461 Base-Backbone interact. energy: -0.148 local terms energy: -140.784173 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -200.378195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.378195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.378195 (E_RNA) where: Base-Base interactions energy: -74.478 where: short stacking energy: -60.940 Base-Backbone interact. energy: -0.813 local terms energy: -125.086952 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -241.723155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.723155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.723155 (E_RNA) where: Base-Base interactions energy: -127.806 where: short stacking energy: -68.728 Base-Backbone interact. energy: -1.865 local terms energy: -112.052360 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -188.834092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.834092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.834092 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -63.795 Base-Backbone interact. energy: 0.038 local terms energy: -108.084631 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -15.525 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: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -174.857147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.857147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.857147 (E_RNA) where: Base-Base interactions energy: -59.554 where: short stacking energy: -43.667 Base-Backbone interact. energy: -0.191 local terms energy: -115.111690 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -577.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930977 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.611 local terms energy: -195.378182 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -535.701994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701994 (E_RNA) where: Base-Base interactions energy: -344.099 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.727 local terms energy: -190.875392 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -26.677 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -509.781286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.781286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.781286 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -127.724 Base-Backbone interact. energy: 2.450 local terms energy: -176.769434 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -500.053586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.053586 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -143.765 Base-Backbone interact. energy: -3.205 local terms energy: -180.644774 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -384.835064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.835064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835064 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -103.074 Base-Backbone interact. energy: 1.116 local terms energy: -160.661494 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -320.610229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.610229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.610229 (E_RNA) where: Base-Base interactions energy: -187.646 where: short stacking energy: -96.549 Base-Backbone interact. energy: -0.726 local terms energy: -132.238083 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -251.950709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.950709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.950709 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -84.965 Base-Backbone interact. energy: -1.508 local terms energy: -117.524452 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -182.070091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.070091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.070091 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -53.358 Base-Backbone interact. energy: 0.194 local terms energy: -117.977406 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -166.477310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.477310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.477310 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -42.023 Base-Backbone interact. energy: 0.151 local terms energy: -123.854093 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -170.466279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.466279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.466279 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -41.964 Base-Backbone interact. energy: -1.049 local terms energy: -108.728123 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -13.541 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: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -584.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451489 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.232 local terms energy: -193.598630 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -543.330055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.330055 (E_RNA) where: Base-Base interactions energy: -351.299 where: short stacking energy: -151.826 Base-Backbone interact. energy: -1.342 local terms energy: -190.689087 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.532 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -500.676078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676078 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -126.634 Base-Backbone interact. energy: -1.182 local terms energy: -162.930867 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -515.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.715858 (E_RNA) where: Base-Base interactions energy: -332.572 where: short stacking energy: -164.136 Base-Backbone interact. energy: 0.933 local terms energy: -184.077090 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -429.504227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.504227 (E_RNA) where: Base-Base interactions energy: -275.130 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.222 local terms energy: -154.152566 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -27.720 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -297.050699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.050699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.050699 (E_RNA) where: Base-Base interactions energy: -158.312 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.288 local terms energy: -138.450502 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -225.250091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.250091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.250091 (E_RNA) where: Base-Base interactions energy: -98.904 where: short stacking energy: -61.469 Base-Backbone interact. energy: 2.829 local terms energy: -129.174879 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -186.238640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.238640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.238640 (E_RNA) where: Base-Base interactions energy: -86.506 where: short stacking energy: -54.017 Base-Backbone interact. energy: -1.745 local terms energy: -97.987660 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: 7.780 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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -179.650008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.650008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.650008 (E_RNA) where: Base-Base interactions energy: -77.975 where: short stacking energy: -46.757 Base-Backbone interact. energy: 0.574 local terms energy: -102.249235 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: 1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -148.750649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.750649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.750649 (E_RNA) where: Base-Base interactions energy: -42.093 where: short stacking energy: -28.899 Base-Backbone interact. energy: -1.996 local terms energy: -104.662196 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: 7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -576.232504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232504 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.922 local terms energy: -192.612244 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -28.120 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -524.719282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.719282 (E_RNA) where: Base-Base interactions energy: -332.356 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.550 local terms energy: -191.813091 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -492.714018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.714018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.714018 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.469 local terms energy: -165.357761 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -36.735 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -504.495797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.495797 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -150.042 Base-Backbone interact. energy: -1.019 local terms energy: -172.135276 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -425.527391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.527391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.527391 (E_RNA) where: Base-Base interactions energy: -266.659 where: short stacking energy: -114.102 Base-Backbone interact. energy: 1.403 local terms energy: -160.271034 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -298.247226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.247226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.247226 (E_RNA) where: Base-Base interactions energy: -165.468 where: short stacking energy: -79.468 Base-Backbone interact. energy: -1.614 local terms energy: -131.165469 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -17.911 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -199.695357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.695357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.695357 (E_RNA) where: Base-Base interactions energy: -71.247 where: short stacking energy: -56.163 Base-Backbone interact. energy: -0.511 local terms energy: -127.936485 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -192.430997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430997 (E_RNA) where: Base-Base interactions energy: -68.684 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.378 local terms energy: -123.368789 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: 1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -160.424161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.424161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.424161 (E_RNA) where: Base-Base interactions energy: -47.483 where: short stacking energy: -34.581 Base-Backbone interact. energy: -0.281 local terms energy: -112.660244 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: 11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -146.281337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.281337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.281337 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -37.782 Base-Backbone interact. energy: 1.317 local terms energy: -91.125132 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: 13.126 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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -577.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289010 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -150.750 Base-Backbone interact. energy: -2.402 local terms energy: -196.471404 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -530.135339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.135339 (E_RNA) where: Base-Base interactions energy: -340.640 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.308 local terms energy: -189.803565 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -483.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.188104 (E_RNA) where: Base-Base interactions energy: -306.267 where: short stacking energy: -116.502 Base-Backbone interact. energy: -0.677 local terms energy: -176.243450 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -437.002765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.002765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.002765 (E_RNA) where: Base-Base interactions energy: -280.943 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.574 local terms energy: -155.485926 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -463.157974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.157974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.157974 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -144.913 Base-Backbone interact. energy: -1.194 local terms energy: -164.430755 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -20.557 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -366.711189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.711189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.711189 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.420 local terms energy: -141.012000 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -24.757 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -190.986543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.986543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.986543 (E_RNA) where: Base-Base interactions energy: -80.870 where: short stacking energy: -51.280 Base-Backbone interact. energy: -1.246 local terms energy: -108.870611 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -171.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170046 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.124 local terms energy: -105.958447 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -176.464608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.464608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.464608 (E_RNA) where: Base-Base interactions energy: -63.392 where: short stacking energy: -51.283 Base-Backbone interact. energy: -1.033 local terms energy: -112.039937 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: 1.337 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -142.341342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.341342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.341342 (E_RNA) where: Base-Base interactions energy: -42.780 where: short stacking energy: -29.821 Base-Backbone interact. energy: -1.609 local terms energy: -97.951930 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: 10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -585.564620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564620 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -149.787 Base-Backbone interact. energy: 1.079 local terms energy: -171.323739 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -527.903022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903022 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.814 local terms energy: -194.089644 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -490.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.719146 (E_RNA) where: Base-Base interactions energy: -317.464 where: short stacking energy: -137.035 Base-Backbone interact. energy: -0.333 local terms energy: -172.922931 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -38.160 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -436.442225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.442225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.442225 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.448 local terms energy: -169.262217 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -469.069441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.069441 (E_RNA) where: Base-Base interactions energy: -298.364 where: short stacking energy: -137.907 Base-Backbone interact. energy: 0.263 local terms energy: -170.968955 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -385.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474788 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.895 local terms energy: -146.649352 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -187.833596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.833596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.833596 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -48.263 Base-Backbone interact. energy: 0.131 local terms energy: -124.076965 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -1.907 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -175.844047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.844047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.844047 (E_RNA) where: Base-Base interactions energy: -53.798 where: short stacking energy: -49.836 Base-Backbone interact. energy: 0.892 local terms energy: -122.937865 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -184.374941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.374941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.374941 (E_RNA) where: Base-Base interactions energy: -67.668 where: short stacking energy: -45.394 Base-Backbone interact. energy: -1.648 local terms energy: -115.059689 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -155.744550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744550 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.811 local terms energy: -103.745955 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -571.708263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708263 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -138.010 Base-Backbone interact. energy: -1.656 local terms energy: -182.750315 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.830 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -547.799705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799705 (E_RNA) where: Base-Base interactions energy: -352.415 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.913 local terms energy: -194.471525 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -490.306444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306444 (E_RNA) where: Base-Base interactions energy: -327.949 where: short stacking energy: -129.784 Base-Backbone interact. energy: -0.641 local terms energy: -161.716444 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -486.330321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.330321 (E_RNA) where: Base-Base interactions energy: -313.499 where: short stacking energy: -141.402 Base-Backbone interact. energy: -0.249 local terms energy: -172.582316 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -400.392070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.392070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392070 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -115.499 Base-Backbone interact. energy: 0.778 local terms energy: -153.696561 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -426.531753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.531753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.531753 (E_RNA) where: Base-Base interactions energy: -274.751 where: short stacking energy: -113.761 Base-Backbone interact. energy: 1.360 local terms energy: -153.140764 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -31.680 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -250.508164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.508164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.508164 (E_RNA) where: Base-Base interactions energy: -136.985 where: short stacking energy: -71.847 Base-Backbone interact. energy: 3.245 local terms energy: -116.767297 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -5.288 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -177.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.342678 (E_RNA) where: Base-Base interactions energy: -54.277 where: short stacking energy: -51.036 Base-Backbone interact. energy: 0.082 local terms energy: -123.148164 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -180.559275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.559275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.559275 (E_RNA) where: Base-Base interactions energy: -58.997 where: short stacking energy: -43.904 Base-Backbone interact. energy: 5.309 local terms energy: -126.871223 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -139.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626744 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -46.315 Base-Backbone interact. energy: -1.123 local terms energy: -91.369681 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: 7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -577.038546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.038546 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -144.404 Base-Backbone interact. energy: -1.357 local terms energy: -181.650445 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -535.394722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394722 (E_RNA) where: Base-Base interactions energy: -334.198 where: short stacking energy: -171.511 Base-Backbone interact. energy: 0.391 local terms energy: -201.587688 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -57.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -491.035163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.035163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035163 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -146.743 Base-Backbone interact. energy: -1.007 local terms energy: -183.118963 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -487.117378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117378 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.325 local terms energy: -154.936046 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -400.108949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.108949 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -120.043 Base-Backbone interact. energy: 0.075 local terms energy: -151.056897 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -444.090587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.090587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.090587 (E_RNA) where: Base-Base interactions energy: -276.748 where: short stacking energy: -116.335 Base-Backbone interact. energy: 0.205 local terms energy: -167.548113 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -249.132688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.132688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.132688 (E_RNA) where: Base-Base interactions energy: -129.457 where: short stacking energy: -73.324 Base-Backbone interact. energy: 0.422 local terms energy: -120.097000 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -3.866 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -191.919701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.919701 (E_RNA) where: Base-Base interactions energy: -88.137 where: short stacking energy: -55.857 Base-Backbone interact. energy: -0.005 local terms energy: -103.778270 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.587 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -157.448823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.448823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.448823 (E_RNA) where: Base-Base interactions energy: -49.060 where: short stacking energy: -40.947 Base-Backbone interact. energy: 3.027 local terms energy: -111.415898 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -13.766 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -152.371580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.371580 (E_RNA) where: Base-Base interactions energy: -60.748 where: short stacking energy: -40.878 Base-Backbone interact. energy: -3.036 local terms energy: -88.587919 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: 3.911 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -574.076297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.076297 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -143.989 Base-Backbone interact. energy: -1.146 local terms energy: -191.677796 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -526.213164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213164 (E_RNA) where: Base-Base interactions energy: -339.756 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.270 local terms energy: -186.186557 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.033 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -521.255608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.255608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255608 (E_RNA) where: Base-Base interactions energy: -336.450 where: short stacking energy: -152.578 Base-Backbone interact. energy: 1.138 local terms energy: -185.944239 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -472.508626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.508626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.508626 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.516 local terms energy: -153.762411 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -415.571079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.571079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.571079 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.519 local terms energy: -157.595526 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -409.357706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.357706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.357706 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -102.338 Base-Backbone interact. energy: -1.124 local terms energy: -145.930383 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -314.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.454643 (E_RNA) where: Base-Base interactions energy: -177.449 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.795 local terms energy: -136.211039 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -174.785837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.785837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.785837 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -47.154 Base-Backbone interact. energy: -1.437 local terms energy: -107.527580 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -8.695 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -171.365475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.365475 (E_RNA) where: Base-Base interactions energy: -61.303 where: short stacking energy: -47.476 Base-Backbone interact. energy: 0.268 local terms energy: -110.330263 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -162.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.321693 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -35.625 Base-Backbone interact. energy: -0.557 local terms energy: -114.194462 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -575.475866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475866 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -151.213 Base-Backbone interact. energy: -2.972 local terms energy: -195.271053 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -538.262446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262446 (E_RNA) where: Base-Base interactions energy: -349.773 where: short stacking energy: -150.358 Base-Backbone interact. energy: -1.738 local terms energy: -186.751835 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -47.235 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -531.183141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.183141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183141 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.615 local terms energy: -196.782277 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -471.892807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892807 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.144 local terms energy: -152.526011 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -368.605046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.605046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.605046 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.858 local terms energy: -155.137764 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -21.902 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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -392.045485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.045485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045485 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -105.346 Base-Backbone interact. energy: 0.170 local terms energy: -144.156373 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -31.957 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: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -314.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159186 (E_RNA) where: Base-Base interactions energy: -169.765 where: short stacking energy: -81.349 Base-Backbone interact. energy: 0.829 local terms energy: -145.222868 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -174.454197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.454197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.454197 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -55.261 Base-Backbone interact. energy: 0.324 local terms energy: -115.830866 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -37.831 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -150.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.980480 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.879 local terms energy: -99.945257 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -158.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.403360 (E_RNA) where: Base-Base interactions energy: -69.903 where: short stacking energy: -46.899 Base-Backbone interact. energy: -1.800 local terms energy: -86.700184 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -567.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200320 (E_RNA) where: Base-Base interactions energy: -391.131 where: short stacking energy: -153.628 Base-Backbone interact. energy: 0.522 local terms energy: -176.591934 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -540.455842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455842 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -160.063 Base-Backbone interact. energy: 0.229 local terms energy: -191.614181 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -55.510 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -527.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381366 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -140.025 Base-Backbone interact. energy: 1.999 local terms energy: -187.069003 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -500.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370891 (E_RNA) where: Base-Base interactions energy: -332.058 where: short stacking energy: -135.238 Base-Backbone interact. energy: -1.095 local terms energy: -167.217499 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -338.601528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.601528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.601528 (E_RNA) where: Base-Base interactions energy: -192.361 where: short stacking energy: -81.094 Base-Backbone interact. energy: -1.010 local terms energy: -145.230857 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -388.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183919 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.782 local terms energy: -146.109750 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -318.668193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.668193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.668193 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.440 local terms energy: -126.308409 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -19.533 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -172.080189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.080189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.080189 (E_RNA) where: Base-Base interactions energy: -60.925 where: short stacking energy: -59.187 Base-Backbone interact. energy: 0.615 local terms energy: -111.769912 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -166.755360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.755360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.755360 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -44.925 Base-Backbone interact. energy: -1.090 local terms energy: -121.826638 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -153.235681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.235681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.235681 (E_RNA) where: Base-Base interactions energy: -47.749 where: short stacking energy: -39.667 Base-Backbone interact. energy: -1.360 local terms energy: -104.126911 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -579.923838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.923838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923838 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.930 local terms energy: -196.982407 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -536.900124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900124 (E_RNA) where: Base-Base interactions energy: -340.678 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.658 local terms energy: -195.563495 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -512.294451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294451 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.216 local terms energy: -168.668936 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -489.296562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296562 (E_RNA) where: Base-Base interactions energy: -313.612 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.958 local terms energy: -174.726818 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -412.089294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.089294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.089294 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -116.581 Base-Backbone interact. energy: -1.979 local terms energy: -165.507993 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -301.948486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.948486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.948486 (E_RNA) where: Base-Base interactions energy: -158.617 where: short stacking energy: -89.040 Base-Backbone interact. energy: -1.512 local terms energy: -141.818908 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -20.737 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -323.282118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.282118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.282118 (E_RNA) where: Base-Base interactions energy: -187.183 where: short stacking energy: -79.576 Base-Backbone interact. energy: 1.455 local terms energy: -137.553410 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -20.716 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -195.642694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.642694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.642694 (E_RNA) where: Base-Base interactions energy: -71.808 where: short stacking energy: -46.909 Base-Backbone interact. energy: -0.913 local terms energy: -122.921351 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -24.166 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -164.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.667145 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.213 local terms energy: -121.339821 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -167.792247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.792247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.792247 (E_RNA) where: Base-Base interactions energy: -75.142 where: short stacking energy: -48.416 Base-Backbone interact. energy: -0.908 local terms energy: -91.741510 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: 1.500 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: 79 Temperature: 0.900000 Total energy: -576.075761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075761 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.267 local terms energy: -176.341706 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -44.794 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -559.657744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.657744 (E_RNA) where: Base-Base interactions energy: -370.925 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.901 local terms energy: -187.831342 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -31.012 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -533.841461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841461 (E_RNA) where: Base-Base interactions energy: -357.023 where: short stacking energy: -126.624 Base-Backbone interact. energy: -1.074 local terms energy: -175.744246 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -501.246300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.246300 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -129.418 Base-Backbone interact. energy: -2.786 local terms energy: -164.303211 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -427.721922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.721922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.721922 (E_RNA) where: Base-Base interactions energy: -264.153 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.392 local terms energy: -163.176747 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -360.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.170787 (E_RNA) where: Base-Base interactions energy: -215.254 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.347 local terms energy: -144.569395 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -295.246592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.246592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.246592 (E_RNA) where: Base-Base interactions energy: -169.161 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.182 local terms energy: -125.903740 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -174.617459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.617459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617459 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.964 local terms energy: -113.364961 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -155.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.179947 (E_RNA) where: Base-Base interactions energy: -55.425 where: short stacking energy: -42.710 Base-Backbone interact. energy: 7.863 local terms energy: -107.618141 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -9.024 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -163.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.558074 (E_RNA) where: Base-Base interactions energy: -56.900 where: short stacking energy: -39.410 Base-Backbone interact. energy: -1.303 local terms energy: -105.355261 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -570.519392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.519392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519392 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.631 local terms energy: -183.981786 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -22.077 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -571.051794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051794 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -178.207 Base-Backbone interact. energy: 0.467 local terms energy: -194.382752 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -533.559466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.559466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.559466 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -137.796 Base-Backbone interact. energy: 0.931 local terms energy: -184.292510 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -500.546475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546475 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.296 local terms energy: -190.146317 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -398.040023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.040023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.040023 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -110.159 Base-Backbone interact. energy: 1.161 local terms energy: -146.691943 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -26.580 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -342.375454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.375454 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -84.125 Base-Backbone interact. energy: -2.136 local terms energy: -146.932047 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -23.136 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: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -264.543048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.543048 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -75.708 Base-Backbone interact. energy: -0.225 local terms energy: -129.688066 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -191.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.298799 (E_RNA) where: Base-Base interactions energy: -79.888 where: short stacking energy: -67.689 Base-Backbone interact. energy: -0.290 local terms energy: -111.120430 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -157.556867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.556867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.556867 (E_RNA) where: Base-Base interactions energy: -53.932 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.540 local terms energy: -103.085495 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -167.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.127971 (E_RNA) where: Base-Base interactions energy: -57.724 where: short stacking energy: -41.189 Base-Backbone interact. energy: 0.009 local terms energy: -109.413177 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: 6.193 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: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -554.101721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101721 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.879 local terms energy: -182.787582 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -546.592341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592341 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -154.689 Base-Backbone interact. energy: -2.355 local terms energy: -183.926158 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -566.646082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.646082 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -160.282 Base-Backbone interact. energy: -1.744 local terms energy: -201.644978 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -491.274157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.274157 (E_RNA) where: Base-Base interactions energy: -321.930 where: short stacking energy: -118.302 Base-Backbone interact. energy: -3.020 local terms energy: -166.324016 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -408.960473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.960473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960473 (E_RNA) where: Base-Base interactions energy: -252.544 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.751 local terms energy: -155.665103 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -320.452579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.452579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.452579 (E_RNA) where: Base-Base interactions energy: -187.274 where: short stacking energy: -78.925 Base-Backbone interact. energy: 3.028 local terms energy: -136.206717 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -297.515872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515872 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.351 local terms energy: -152.210057 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -209.434579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.434579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434579 (E_RNA) where: Base-Base interactions energy: -95.807 where: short stacking energy: -62.489 Base-Backbone interact. energy: 1.618 local terms energy: -115.244966 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -193.125036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.125036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.125036 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.001 local terms energy: -104.434247 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: 5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -152.467151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.467151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.467151 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.453 local terms energy: -106.404261 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -558.354094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354094 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.911 local terms energy: -199.014676 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -28.224 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -538.604769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.604769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604769 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.506 local terms energy: -181.760724 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -535.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139571 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -153.322 Base-Backbone interact. energy: 0.442 local terms energy: -200.315029 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -56.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -485.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584927 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -109.346 Base-Backbone interact. energy: 1.153 local terms energy: -181.431230 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -39.482 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -424.990209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.990209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.990209 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -125.198 Base-Backbone interact. energy: -0.114 local terms energy: -166.601595 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -35.395 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -346.937942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.937942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.937942 (E_RNA) where: Base-Base interactions energy: -203.622 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.279 local terms energy: -143.037624 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -215.366416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.366416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.366416 (E_RNA) where: Base-Base interactions energy: -92.365 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.846 local terms energy: -122.155031 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -275.518638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.518638 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -76.694 Base-Backbone interact. energy: 1.774 local terms energy: -113.334196 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -182.053824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.053824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.053824 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -61.606 Base-Backbone interact. energy: -1.495 local terms energy: -112.790814 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -6.073 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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -152.622864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.622864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.622864 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.508 local terms energy: -106.193891 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -570.092146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.092146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092146 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -145.517 Base-Backbone interact. energy: -4.326 local terms energy: -193.218530 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -529.003632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003632 (E_RNA) where: Base-Base interactions energy: -356.545 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.909 local terms energy: -171.549446 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -540.458536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.458536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458536 (E_RNA) where: Base-Base interactions energy: -347.478 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.707 local terms energy: -192.274398 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -46.621 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -488.404047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404047 (E_RNA) where: Base-Base interactions energy: -320.373 where: short stacking energy: -125.277 Base-Backbone interact. energy: 0.726 local terms energy: -168.757559 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -413.128847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.128847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.128847 (E_RNA) where: Base-Base interactions energy: -242.964 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.270 local terms energy: -169.895007 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -354.285872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.285872 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -94.209 Base-Backbone interact. energy: -1.698 local terms energy: -127.365722 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -20.424 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -206.152890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.152890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.152890 (E_RNA) where: Base-Base interactions energy: -79.858 where: short stacking energy: -51.687 Base-Backbone interact. energy: 0.575 local terms energy: -126.870068 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -277.566616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.566616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.566616 (E_RNA) where: Base-Base interactions energy: -162.087 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.174 local terms energy: -115.305522 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -166.728463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.728463 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -41.255 Base-Backbone interact. energy: 0.683 local terms energy: -99.360614 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -168.989486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.989486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.989486 (E_RNA) where: Base-Base interactions energy: -57.261 where: short stacking energy: -46.771 Base-Backbone interact. energy: 0.108 local terms energy: -111.837081 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.487 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -575.249559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249559 (E_RNA) where: Base-Base interactions energy: -390.176 where: short stacking energy: -156.875 Base-Backbone interact. energy: -2.206 local terms energy: -182.867687 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.792 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -526.577919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.577919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577919 (E_RNA) where: Base-Base interactions energy: -349.987 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.467 local terms energy: -176.123971 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -41.516 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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -560.021656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021656 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -162.262 Base-Backbone interact. energy: -1.058 local terms energy: -182.098379 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -54.864 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -479.487646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.487646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487646 (E_RNA) where: Base-Base interactions energy: -318.209 where: short stacking energy: -115.924 Base-Backbone interact. energy: -1.127 local terms energy: -160.151920 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -369.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017594 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.133 local terms energy: -152.637416 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -417.358840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.358840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.358840 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.565 local terms energy: -163.679095 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -322.458749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458749 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -78.242 Base-Backbone interact. energy: 3.256 local terms energy: -137.551279 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -13.280 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -162.517162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.517162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517162 (E_RNA) where: Base-Base interactions energy: -50.426 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.331 local terms energy: -111.760306 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -162.300919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.300919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.300919 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -52.940 Base-Backbone interact. energy: 2.921 local terms energy: -95.306823 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -160.053808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.053808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.053808 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -35.636 Base-Backbone interact. energy: -1.083 local terms energy: -114.424805 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: 11.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -570.102456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102456 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -153.564 Base-Backbone interact. energy: -2.758 local terms energy: -194.588118 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.363209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363209 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -160.314 Base-Backbone interact. energy: 0.274 local terms energy: -192.722760 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -509.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643783 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.609 local terms energy: -180.926284 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -456.925904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.925904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.925904 (E_RNA) where: Base-Base interactions energy: -288.670 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.143 local terms energy: -168.112730 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -374.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.358924 (E_RNA) where: Base-Base interactions energy: -213.498 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.373 local terms energy: -160.487732 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -391.954366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.954366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954366 (E_RNA) where: Base-Base interactions energy: -246.360 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.169 local terms energy: -145.425632 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -276.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.996708 (E_RNA) where: Base-Base interactions energy: -145.762 where: short stacking energy: -67.698 Base-Backbone interact. energy: 1.738 local terms energy: -132.971769 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -197.277957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.277957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.277957 (E_RNA) where: Base-Base interactions energy: -90.893 where: short stacking energy: -65.808 Base-Backbone interact. energy: 0.720 local terms energy: -107.104265 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -174.562312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.562312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.562312 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -43.326 Base-Backbone interact. energy: 3.155 local terms energy: -120.008731 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -18.438 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: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -144.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.912124 (E_RNA) where: Base-Base interactions energy: -36.116 where: short stacking energy: -35.154 Base-Backbone interact. energy: 0.742 local terms energy: -109.537906 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -581.431887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431887 (E_RNA) where: Base-Base interactions energy: -380.727 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.801 local terms energy: -199.903847 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -30.533 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: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -561.664855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664855 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -149.587 Base-Backbone interact. energy: -2.490 local terms energy: -192.098037 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -504.928113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.928113 (E_RNA) where: Base-Base interactions energy: -331.044 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.814 local terms energy: -173.070817 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -463.558221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.558221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.558221 (E_RNA) where: Base-Base interactions energy: -300.805 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.692 local terms energy: -162.061557 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -404.444685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.444685 (E_RNA) where: Base-Base interactions energy: -248.742 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.160 local terms energy: -155.542601 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -346.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.147323 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.366 local terms energy: -135.335373 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -282.274523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.274523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.274523 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -71.230 Base-Backbone interact. energy: -2.202 local terms energy: -126.692832 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -178.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.793433 (E_RNA) where: Base-Base interactions energy: -60.862 where: short stacking energy: -32.532 Base-Backbone interact. energy: -0.387 local terms energy: -117.545074 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -157.653296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.653296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.653296 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -46.753 Base-Backbone interact. energy: -0.613 local terms energy: -110.287380 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.757 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -172.655107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.655107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.655107 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -43.144 Base-Backbone interact. energy: -0.014 local terms energy: -107.350082 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: 4.315 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -567.780949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780949 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -166.387 Base-Backbone interact. energy: 2.130 local terms energy: -196.833101 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -25.615 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: 87 Temperature: 0.950000 Total energy: -554.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855863 (E_RNA) where: Base-Base interactions energy: -360.642 where: short stacking energy: -153.543 Base-Backbone interact. energy: -1.553 local terms energy: -192.660482 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -500.496887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.496887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496887 (E_RNA) where: Base-Base interactions energy: -326.384 where: short stacking energy: -121.122 Base-Backbone interact. energy: -1.411 local terms energy: -172.701893 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -461.680929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.680929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.680929 (E_RNA) where: Base-Base interactions energy: -308.175 where: short stacking energy: -114.347 Base-Backbone interact. energy: -1.591 local terms energy: -151.914713 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -422.108616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.108616 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -123.132 Base-Backbone interact. energy: 0.116 local terms energy: -167.131369 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -320.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.489393 (E_RNA) where: Base-Base interactions energy: -181.076 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.705 local terms energy: -138.709245 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -319.067669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.067669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.067669 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -96.681 Base-Backbone interact. energy: -0.301 local terms energy: -135.167508 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -16.605 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: 87 Temperature: 1.250000 Total energy: -170.921609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.921609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.921609 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -53.389 Base-Backbone interact. energy: 1.012 local terms energy: -110.656055 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: 3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -164.560809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.560809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.560809 (E_RNA) where: Base-Base interactions energy: -47.855 where: short stacking energy: -33.036 Base-Backbone interact. energy: -1.820 local terms energy: -114.886124 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -151.932837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.932837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.932837 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -40.255 Base-Backbone interact. energy: -0.914 local terms energy: -106.678332 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: 8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -577.920055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920055 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -163.732 Base-Backbone interact. energy: -1.635 local terms energy: -191.252200 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -546.940479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940479 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.908 local terms energy: -193.693365 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -33.346 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -518.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095994 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.228 local terms energy: -183.843747 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -462.961285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961285 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.454 local terms energy: -155.011497 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -362.505699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.505699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505699 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.118 local terms energy: -142.703231 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -391.921355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.921355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.921355 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -115.720 Base-Backbone interact. energy: 0.203 local terms energy: -145.861033 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -321.217465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.217465 (E_RNA) where: Base-Base interactions energy: -184.126 where: short stacking energy: -86.227 Base-Backbone interact. energy: -0.734 local terms energy: -136.357471 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -188.965069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.965069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.965069 (E_RNA) where: Base-Base interactions energy: -69.159 where: short stacking energy: -60.765 Base-Backbone interact. energy: 0.055 local terms energy: -119.861378 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -170.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.573121 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.041 local terms energy: -100.791491 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -161.345064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.345064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.345064 (E_RNA) where: Base-Base interactions energy: -54.669 where: short stacking energy: -39.361 Base-Backbone interact. energy: 2.636 local terms energy: -109.312383 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -583.361147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.361147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361147 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.835 local terms energy: -205.362442 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -555.858400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.858400 (E_RNA) where: Base-Base interactions energy: -367.770 where: short stacking energy: -152.739 Base-Backbone interact. energy: -1.175 local terms energy: -186.913024 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.706 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: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -522.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191475 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -135.413 Base-Backbone interact. energy: -0.577 local terms energy: -172.917541 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -20.828 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -458.498425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.498425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498425 (E_RNA) where: Base-Base interactions energy: -286.185 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.164 local terms energy: -172.148609 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.581 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -377.911355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.911355 (E_RNA) where: Base-Base interactions energy: -232.801 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.623 local terms energy: -144.487621 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -398.757990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757990 (E_RNA) where: Base-Base interactions energy: -256.097 where: short stacking energy: -108.827 Base-Backbone interact. energy: -1.058 local terms energy: -141.602458 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -335.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237032 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.528 local terms energy: -133.875769 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -27.280 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -178.439666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.439666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439666 (E_RNA) where: Base-Base interactions energy: -66.023 where: short stacking energy: -45.792 Base-Backbone interact. energy: -0.219 local terms energy: -112.197152 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -172.066842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.066842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.066842 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -37.295 Base-Backbone interact. energy: -0.557 local terms energy: -103.740261 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -155.367796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.367796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.367796 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -36.463 Base-Backbone interact. energy: 1.033 local terms energy: -103.596277 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: 2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -580.354045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354045 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.055 local terms energy: -200.151682 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -566.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.546408 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -165.655 Base-Backbone interact. energy: -2.539 local terms energy: -189.071066 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -504.043135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.043135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043135 (E_RNA) where: Base-Base interactions energy: -340.764 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.582 local terms energy: -162.697279 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -474.466848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.466848 (E_RNA) where: Base-Base interactions energy: -311.852 where: short stacking energy: -121.955 Base-Backbone interact. energy: -1.494 local terms energy: -161.120289 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -422.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.882212 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.529 local terms energy: -160.048862 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -319.522361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522361 (E_RNA) where: Base-Base interactions energy: -165.962 where: short stacking energy: -78.330 Base-Backbone interact. energy: -2.218 local terms energy: -151.342350 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -19.504 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -350.623016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.623016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.623016 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -103.188 Base-Backbone interact. energy: 1.002 local terms energy: -131.765162 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -184.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750150 (E_RNA) where: Base-Base interactions energy: -75.474 where: short stacking energy: -50.962 Base-Backbone interact. energy: -1.153 local terms energy: -108.123032 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.272 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -159.084328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.084328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.084328 (E_RNA) where: Base-Base interactions energy: -52.996 where: short stacking energy: -39.149 Base-Backbone interact. energy: -1.290 local terms energy: -104.798049 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -161.955030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.955030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.955030 (E_RNA) where: Base-Base interactions energy: -47.063 where: short stacking energy: -45.222 Base-Backbone interact. energy: 0.393 local terms energy: -115.284438 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.857 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -588.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413366 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.763 local terms energy: -198.608300 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -52.758 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -570.980036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980036 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -152.574 Base-Backbone interact. energy: -2.056 local terms energy: -192.654881 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -43.655 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -512.645133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645133 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -132.033 Base-Backbone interact. energy: -1.242 local terms energy: -174.130823 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -42.690 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -474.428163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428163 (E_RNA) where: Base-Base interactions energy: -319.676 where: short stacking energy: -126.945 Base-Backbone interact. energy: 2.083 local terms energy: -156.835096 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -413.679118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.679118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.679118 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.281 local terms energy: -159.288971 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.980 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -321.409973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.409973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.409973 (E_RNA) where: Base-Base interactions energy: -185.656 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.215 local terms energy: -135.539212 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -278.220454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.220454 (E_RNA) where: Base-Base interactions energy: -160.786 where: short stacking energy: -78.870 Base-Backbone interact. energy: 3.579 local terms energy: -121.014308 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.912 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -187.565773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.565773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.565773 (E_RNA) where: Base-Base interactions energy: -77.061 where: short stacking energy: -57.358 Base-Backbone interact. energy: 1.205 local terms energy: -111.709895 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -165.624499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.624499 (E_RNA) where: Base-Base interactions energy: -52.294 where: short stacking energy: -40.680 Base-Backbone interact. energy: -1.197 local terms energy: -112.133540 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: 10.149 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -158.843305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.843305 (E_RNA) where: Base-Base interactions energy: -52.331 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.418 local terms energy: -106.093887 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -586.357722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.357722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.357722 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -170.623 Base-Backbone interact. energy: 2.353 local terms energy: -196.758394 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -51.703 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: 92 Temperature: 0.950000 Total energy: -552.156688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156688 (E_RNA) where: Base-Base interactions energy: -356.732 where: short stacking energy: -158.993 Base-Backbone interact. energy: -2.838 local terms energy: -192.586607 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -28.795 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -506.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.587333 (E_RNA) where: Base-Base interactions energy: -334.665 where: short stacking energy: -137.506 Base-Backbone interact. energy: -1.084 local terms energy: -170.838501 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -481.829554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.829554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.829554 (E_RNA) where: Base-Base interactions energy: -314.190 where: short stacking energy: -128.770 Base-Backbone interact. energy: 1.115 local terms energy: -168.755088 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -433.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.014114 (E_RNA) where: Base-Base interactions energy: -279.586 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.391 local terms energy: -153.037717 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -35.930 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: 92 Temperature: 1.150000 Total energy: -298.504549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.504549 (E_RNA) where: Base-Base interactions energy: -161.182 where: short stacking energy: -73.177 Base-Backbone interact. energy: -0.938 local terms energy: -136.384579 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -321.327166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.327166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.327166 (E_RNA) where: Base-Base interactions energy: -182.689 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.016 local terms energy: -138.621424 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -177.521202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.521202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.521202 (E_RNA) where: Base-Base interactions energy: -68.589 where: short stacking energy: -51.847 Base-Backbone interact. energy: -0.784 local terms energy: -108.148079 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -6.631 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -171.779710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.779710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.779710 (E_RNA) where: Base-Base interactions energy: -59.900 where: short stacking energy: -33.432 Base-Backbone interact. energy: 1.012 local terms energy: -112.891963 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: 10.903 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -148.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.038549 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -37.113 Base-Backbone interact. energy: -0.777 local terms energy: -110.448592 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -559.327129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327129 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -163.785 Base-Backbone interact. energy: -1.355 local terms energy: -194.163793 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -54.195 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -555.684726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684726 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.849 local terms energy: -182.756585 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -506.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.880838 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -139.701 Base-Backbone interact. energy: -1.267 local terms energy: -165.809983 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -470.537857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.537857 (E_RNA) where: Base-Base interactions energy: -292.072 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.115 local terms energy: -178.350440 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -442.755648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.755648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.755648 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.750 local terms energy: -176.950587 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -37.790 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -368.642678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.642678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642678 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.132 local terms energy: -147.181503 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -282.372679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.372679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.372679 (E_RNA) where: Base-Base interactions energy: -156.401 where: short stacking energy: -81.936 Base-Backbone interact. energy: -0.647 local terms energy: -125.324768 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -181.780992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.780992 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -48.863 Base-Backbone interact. energy: 0.751 local terms energy: -119.229270 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -4.748 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -177.183576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.183576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.183576 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.614 local terms energy: -113.601596 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -157.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.799974 (E_RNA) where: Base-Base interactions energy: -45.635 where: short stacking energy: -34.019 Base-Backbone interact. energy: -2.079 local terms energy: -110.086704 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.425 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -567.357570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357570 (E_RNA) where: Base-Base interactions energy: -357.275 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.562 local terms energy: -209.520837 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -551.865758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865758 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -143.820 Base-Backbone interact. energy: -1.435 local terms energy: -180.043283 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -46.564 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: 94 Temperature: 1.000000 Total energy: -507.736626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736626 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -131.417 Base-Backbone interact. energy: -0.092 local terms energy: -174.692259 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -470.769345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.769345 (E_RNA) where: Base-Base interactions energy: -296.271 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.051 local terms energy: -174.447549 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -426.079124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.079124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.079124 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.175 local terms energy: -157.414356 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -358.025893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.025893 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -100.503 Base-Backbone interact. energy: -1.070 local terms energy: -134.706292 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -298.234166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.234166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.234166 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.107 local terms energy: -126.913942 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -9.082 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -181.625136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.625136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.625136 (E_RNA) where: Base-Base interactions energy: -77.605 where: short stacking energy: -49.667 Base-Backbone interact. energy: -1.069 local terms energy: -102.951814 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: 9.132 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -159.063615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.063615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.063615 (E_RNA) where: Base-Base interactions energy: -54.450 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.836 local terms energy: -103.776840 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -155.988869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.988869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.988869 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.962 local terms energy: -116.237935 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -567.205638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.205638 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.313 local terms energy: -191.281087 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -518.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300201 (E_RNA) where: Base-Base interactions energy: -328.695 where: short stacking energy: -143.733 Base-Backbone interact. energy: -1.137 local terms energy: -188.467876 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -28.685 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -536.900636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.900636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900636 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.270 local terms energy: -191.339583 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -461.684511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.684511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.684511 (E_RNA) where: Base-Base interactions energy: -298.882 where: short stacking energy: -126.445 Base-Backbone interact. energy: 0.210 local terms energy: -163.012926 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -400.061926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.061926 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -101.096 Base-Backbone interact. energy: 0.943 local terms energy: -158.329018 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -31.100 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -335.794319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.794319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.794319 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -93.717 Base-Backbone interact. energy: 1.097 local terms energy: -140.966903 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -291.080982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.080982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080982 (E_RNA) where: Base-Base interactions energy: -164.030 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.233 local terms energy: -126.818083 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -22.975 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -193.333095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.333095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.333095 (E_RNA) where: Base-Base interactions energy: -81.850 where: short stacking energy: -74.730 Base-Backbone interact. energy: 0.548 local terms energy: -112.031165 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -11.762 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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -200.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786283 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -48.637 Base-Backbone interact. energy: -0.609 local terms energy: -108.294320 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -147.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.072881 (E_RNA) where: Base-Base interactions energy: -34.577 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.708 local terms energy: -111.787864 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -550.913831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.913831 (E_RNA) where: Base-Base interactions energy: -349.000 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.351 local terms energy: -201.562639 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -33.601 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: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -521.755613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.755613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.755613 (E_RNA) where: Base-Base interactions energy: -346.195 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.281 local terms energy: -175.279071 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -545.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539532 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -149.072 Base-Backbone interact. energy: -3.175 local terms energy: -175.581038 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -23.426 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -473.795697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.795697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.795697 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.086 local terms energy: -162.598060 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -434.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.357647 (E_RNA) where: Base-Base interactions energy: -268.569 where: short stacking energy: -124.713 Base-Backbone interact. energy: -2.499 local terms energy: -163.289443 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -337.804814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.804814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804814 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -94.945 Base-Backbone interact. energy: 0.668 local terms energy: -144.501866 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -28.306 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -264.767679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.767679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.767679 (E_RNA) where: Base-Base interactions energy: -145.308 where: short stacking energy: -76.675 Base-Backbone interact. energy: 0.077 local terms energy: -119.536198 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -179.614871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.614871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.614871 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -37.937 Base-Backbone interact. energy: -1.635 local terms energy: -121.488663 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: 6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -241.427734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.427734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.427734 (E_RNA) where: Base-Base interactions energy: -124.871 where: short stacking energy: -54.932 Base-Backbone interact. energy: 0.498 local terms energy: -117.054425 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -3.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -150.456311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.456311 (E_RNA) where: Base-Base interactions energy: -45.827 where: short stacking energy: -24.309 Base-Backbone interact. energy: -0.113 local terms energy: -104.516772 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: 7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -563.738692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.738692 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.721 local terms energy: -205.298131 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -517.716202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.716202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716202 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.524 local terms energy: -181.739389 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.871 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -538.339720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.339720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339720 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -145.630 Base-Backbone interact. energy: 0.601 local terms energy: -178.502949 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -478.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.003946 (E_RNA) where: Base-Base interactions energy: -305.447 where: short stacking energy: -116.272 Base-Backbone interact. energy: -0.384 local terms energy: -172.172923 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -421.268143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.268143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268143 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.277 local terms energy: -157.267860 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -349.465097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465097 (E_RNA) where: Base-Base interactions energy: -199.053 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.898 local terms energy: -149.514257 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -286.786017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.786017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.786017 (E_RNA) where: Base-Base interactions energy: -156.657 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.629 local terms energy: -129.500508 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -249.117504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117504 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -68.611 Base-Backbone interact. energy: -0.343 local terms energy: -127.068614 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -7.951 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: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -189.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.329408 (E_RNA) where: Base-Base interactions energy: -74.131 where: short stacking energy: -45.694 Base-Backbone interact. energy: 0.518 local terms energy: -115.717013 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -1.999 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -157.627382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.627382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.627382 (E_RNA) where: Base-Base interactions energy: -43.177 where: short stacking energy: -32.910 Base-Backbone interact. energy: -0.248 local terms energy: -114.201832 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -558.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742913 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.652 local terms energy: -196.562344 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -521.025120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025120 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -143.385 Base-Backbone interact. energy: -2.053 local terms energy: -188.931231 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -46.018 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -542.579966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.579966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579966 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -149.951 Base-Backbone interact. energy: -1.571 local terms energy: -186.363008 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -43.102 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -463.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.013821 (E_RNA) where: Base-Base interactions energy: -291.282 where: short stacking energy: -126.278 Base-Backbone interact. energy: 0.017 local terms energy: -171.749101 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -412.145294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.145294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145294 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -108.980 Base-Backbone interact. energy: 0.567 local terms energy: -155.337243 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -29.197 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -328.710144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.710144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.710144 (E_RNA) where: Base-Base interactions energy: -187.297 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.186 local terms energy: -141.226688 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -274.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.442574 (E_RNA) where: Base-Base interactions energy: -151.441 where: short stacking energy: -71.230 Base-Backbone interact. energy: -1.520 local terms energy: -121.481242 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -257.341457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.341457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.341457 (E_RNA) where: Base-Base interactions energy: -128.065 where: short stacking energy: -66.065 Base-Backbone interact. energy: 0.010 local terms energy: -129.287168 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -10.239 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -168.024352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.024352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.024352 (E_RNA) where: Base-Base interactions energy: -84.360 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.447 local terms energy: -83.216865 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -154.112269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.112269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.112269 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -37.120 Base-Backbone interact. energy: -0.699 local terms energy: -84.446040 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: 9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -556.143605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143605 (E_RNA) where: Base-Base interactions energy: -352.779 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.460 local terms energy: -202.904791 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -57.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -558.961839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.961839 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -137.206 Base-Backbone interact. energy: -4.368 local terms energy: -191.828804 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -507.125196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.125196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.125196 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -141.046 Base-Backbone interact. energy: 1.370 local terms energy: -183.137272 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -455.813425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.813425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.813425 (E_RNA) where: Base-Base interactions energy: -286.225 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.258 local terms energy: -169.330727 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -34.474 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -407.336479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.336479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.336479 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -93.297 Base-Backbone interact. energy: -2.762 local terms energy: -152.794125 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -331.571007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.571007 (E_RNA) where: Base-Base interactions energy: -181.479 where: short stacking energy: -88.095 Base-Backbone interact. energy: -1.640 local terms energy: -148.451320 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -27.646 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -306.423445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.423445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.423445 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -81.695 Base-Backbone interact. energy: 1.661 local terms energy: -140.105152 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -272.487143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.487143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.487143 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -81.841 Base-Backbone interact. energy: -1.675 local terms energy: -123.744623 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -163.469724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.469724 (E_RNA) where: Base-Base interactions energy: -60.774 where: short stacking energy: -53.485 Base-Backbone interact. energy: 0.596 local terms energy: -103.292098 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -152.015450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.015450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.015450 (E_RNA) where: Base-Base interactions energy: -56.330 where: short stacking energy: -29.778 Base-Backbone interact. energy: -1.134 local terms energy: -94.551112 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: 15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -575.260967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260967 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -152.982 Base-Backbone interact. energy: -2.705 local terms energy: -177.829117 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -543.878776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878776 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.159 local terms energy: -187.640808 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -53.567 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: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -505.925930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.925930 (E_RNA) where: Base-Base interactions energy: -330.057 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.707 local terms energy: -175.162135 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -469.087674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.087674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.087674 (E_RNA) where: Base-Base interactions energy: -299.148 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.108 local terms energy: -169.831545 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -42.273 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: 100 Temperature: 1.100000 Total energy: -416.039818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.039818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.039818 (E_RNA) where: Base-Base interactions energy: -260.870 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.336 local terms energy: -154.833892 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -26.449 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: 100 Temperature: 1.150000 Total energy: -349.214249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.214249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.214249 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.483 local terms energy: -150.182153 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -29.223 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -295.421683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421683 (E_RNA) where: Base-Base interactions energy: -163.206 where: short stacking energy: -62.145 Base-Backbone interact. energy: 1.314 local terms energy: -133.529771 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -255.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.079838 (E_RNA) where: Base-Base interactions energy: -135.574 where: short stacking energy: -60.671 Base-Backbone interact. energy: -3.148 local terms energy: -116.357498 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -17.175 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -176.639386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.639386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.639386 (E_RNA) where: Base-Base interactions energy: -55.367 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.801 local terms energy: -120.472338 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -152.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506228 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.741 local terms energy: -105.716846 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: 7.895 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -570.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653249 (E_RNA) where: Base-Base interactions energy: -387.125 where: short stacking energy: -153.361 Base-Backbone interact. energy: -1.725 local terms energy: -181.803549 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -46.844 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -562.873296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873296 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -173.083 Base-Backbone interact. energy: 1.053 local terms energy: -204.899349 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -55.812 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -510.056764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.056764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056764 (E_RNA) where: Base-Base interactions energy: -324.518 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.239 local terms energy: -185.299596 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -501.103819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.103819 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.866 local terms energy: -182.013097 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -411.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.871876 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -111.373 Base-Backbone interact. energy: -1.216 local terms energy: -149.515066 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -33.786 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -343.556560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.556560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.556560 (E_RNA) where: Base-Base interactions energy: -194.698 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.394 local terms energy: -148.464299 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -24.977 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -289.982503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.982503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982503 (E_RNA) where: Base-Base interactions energy: -160.627 where: short stacking energy: -74.589 Base-Backbone interact. energy: -0.064 local terms energy: -129.291587 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.624 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -272.120124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.120124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.120124 (E_RNA) where: Base-Base interactions energy: -133.309 where: short stacking energy: -66.705 Base-Backbone interact. energy: -0.505 local terms energy: -138.305466 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -171.600623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.600623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.600623 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -52.564 Base-Backbone interact. energy: -1.947 local terms energy: -106.686663 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -153.534828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.534828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.534828 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -36.614 Base-Backbone interact. energy: -0.953 local terms energy: -97.046644 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: 9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -565.002288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002288 (E_RNA) where: Base-Base interactions energy: -383.821 where: short stacking energy: -142.803 Base-Backbone interact. energy: -1.160 local terms energy: -180.020591 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -565.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600235 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.389 local terms energy: -199.933850 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -56.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -515.583508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.583508 (E_RNA) where: Base-Base interactions energy: -328.834 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.826 local terms energy: -185.923217 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -493.185447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.185447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185447 (E_RNA) where: Base-Base interactions energy: -306.902 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.375 local terms energy: -185.908541 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -394.827573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827573 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.657 local terms energy: -153.821360 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -28.291 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -363.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339195 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.270 local terms energy: -165.911591 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -282.028270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.028270 (E_RNA) where: Base-Base interactions energy: -155.327 where: short stacking energy: -77.336 Base-Backbone interact. energy: 1.183 local terms energy: -127.884116 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -11.564 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -245.742389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.742389 (E_RNA) where: Base-Base interactions energy: -123.198 where: short stacking energy: -57.661 Base-Backbone interact. energy: 0.722 local terms energy: -123.265985 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: 2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -170.880843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.880843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.880843 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -38.194 Base-Backbone interact. energy: -0.583 local terms energy: -98.367638 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -9.550 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: 102 Temperature: 1.350000 Total energy: -155.804516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.804516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.804516 (E_RNA) where: Base-Base interactions energy: -63.164 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.513 local terms energy: -92.128216 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -570.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222197 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -152.242 Base-Backbone interact. energy: -2.817 local terms energy: -181.227269 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -46.209 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -540.923995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923995 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.423 local terms energy: -192.488294 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -508.869437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869437 (E_RNA) where: Base-Base interactions energy: -342.869 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.645 local terms energy: -165.355073 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -514.080531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.080531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080531 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.022 local terms energy: -186.800365 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -402.322825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.322825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.322825 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -109.663 Base-Backbone interact. energy: -0.343 local terms energy: -148.803390 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -305.683742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683742 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -77.856 Base-Backbone interact. energy: 0.098 local terms energy: -130.396202 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -15.029 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -281.392933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.392933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.392933 (E_RNA) where: Base-Base interactions energy: -154.260 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.622 local terms energy: -126.511080 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -271.751692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.751692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.751692 (E_RNA) where: Base-Base interactions energy: -145.582 where: short stacking energy: -65.192 Base-Backbone interact. energy: 0.107 local terms energy: -126.276868 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -189.633794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.633794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.633794 (E_RNA) where: Base-Base interactions energy: -76.270 where: short stacking energy: -46.312 Base-Backbone interact. energy: -1.342 local terms energy: -112.021512 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -156.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.651580 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.320 local terms energy: -111.665817 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -575.201847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201847 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -147.339 Base-Backbone interact. energy: -2.810 local terms energy: -188.343480 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -510.679484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.679484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679484 (E_RNA) where: Base-Base interactions energy: -333.422 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.005 local terms energy: -177.252693 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -522.179933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179933 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.215 local terms energy: -191.489295 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -55.554 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: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -495.015275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.015275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015275 (E_RNA) where: Base-Base interactions energy: -321.228 where: short stacking energy: -135.939 Base-Backbone interact. energy: -1.280 local terms energy: -172.506973 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -434.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015332 (E_RNA) where: Base-Base interactions energy: -269.491 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.063 local terms energy: -164.461619 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -323.753723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.753723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.753723 (E_RNA) where: Base-Base interactions energy: -179.953 where: short stacking energy: -85.290 Base-Backbone interact. energy: -1.140 local terms energy: -142.661235 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -308.852274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852274 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -87.960 Base-Backbone interact. energy: 5.274 local terms energy: -140.214670 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -16.608 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -287.992705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992705 (E_RNA) where: Base-Base interactions energy: -178.451 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.653 local terms energy: -108.887878 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -11.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -206.695979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695979 (E_RNA) where: Base-Base interactions energy: -105.581 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.682 local terms energy: -100.433197 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -150.570971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.570971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.570971 (E_RNA) where: Base-Base interactions energy: -40.973 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.144 local terms energy: -109.454242 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -574.336053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336053 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -141.984 Base-Backbone interact. energy: -2.770 local terms energy: -185.843973 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -525.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799722 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.066 local terms energy: -198.487029 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -512.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322336 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.298 local terms energy: -182.257647 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -490.271686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.271686 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -130.402 Base-Backbone interact. energy: 0.521 local terms energy: -174.691036 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -22.609 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -401.994649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.994649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.994649 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.175 local terms energy: -161.770780 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -32.542 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -300.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851603 (E_RNA) where: Base-Base interactions energy: -164.150 where: short stacking energy: -75.340 Base-Backbone interact. energy: -1.237 local terms energy: -135.463863 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -273.913167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.913167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.913167 (E_RNA) where: Base-Base interactions energy: -140.300 where: short stacking energy: -75.162 Base-Backbone interact. energy: -0.664 local terms energy: -132.948509 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -271.343867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.343867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.343867 (E_RNA) where: Base-Base interactions energy: -146.144 where: short stacking energy: -64.200 Base-Backbone interact. energy: -0.178 local terms energy: -125.021950 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -171.078335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.078335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.078335 (E_RNA) where: Base-Base interactions energy: -64.607 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.796 local terms energy: -105.675422 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -172.784269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.784269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.784269 (E_RNA) where: Base-Base interactions energy: -63.325 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.121 local terms energy: -109.338563 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -4.981 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: 106 Temperature: 0.900000 Total energy: -563.183889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183889 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -153.006 Base-Backbone interact. energy: -2.986 local terms energy: -181.043040 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -36.245 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -513.535349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.535349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.535349 (E_RNA) where: Base-Base interactions energy: -318.141 where: short stacking energy: -144.958 Base-Backbone interact. energy: -1.341 local terms energy: -194.053554 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -527.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706155 (E_RNA) where: Base-Base interactions energy: -339.098 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.311 local terms energy: -188.296813 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -46.839 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -467.703921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.703921 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.340 local terms energy: -164.267724 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -33.802 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -419.673894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.673894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.673894 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.665 local terms energy: -152.374877 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -306.088618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088618 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.124 local terms energy: -126.568166 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -283.485867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485867 (E_RNA) where: Base-Base interactions energy: -148.677 where: short stacking energy: -85.307 Base-Backbone interact. energy: 0.458 local terms energy: -135.266680 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -272.003712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.003712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.003712 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -78.423 Base-Backbone interact. energy: 0.907 local terms energy: -127.473248 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -176.250777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.250777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.250777 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.287 local terms energy: -123.465601 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -161.338543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.338543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.338543 (E_RNA) where: Base-Base interactions energy: -48.108 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.274 local terms energy: -112.956179 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -567.807228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807228 (E_RNA) where: Base-Base interactions energy: -375.683 where: short stacking energy: -148.291 Base-Backbone interact. energy: -2.666 local terms energy: -189.457449 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -523.665730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.665730 (E_RNA) where: Base-Base interactions energy: -342.057 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.157 local terms energy: -181.452080 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.514 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -495.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.404700 (E_RNA) where: Base-Base interactions energy: -307.724 where: short stacking energy: -148.770 Base-Backbone interact. energy: 0.202 local terms energy: -187.882866 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -448.451508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.451508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.451508 (E_RNA) where: Base-Base interactions energy: -282.559 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.511 local terms energy: -165.381445 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -482.863473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.863473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863473 (E_RNA) where: Base-Base interactions energy: -300.619 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.074 local terms energy: -182.170867 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -308.145938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145938 (E_RNA) where: Base-Base interactions energy: -171.592 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.672 local terms energy: -135.882546 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -13.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -283.891369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.891369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.891369 (E_RNA) where: Base-Base interactions energy: -149.013 where: short stacking energy: -70.653 Base-Backbone interact. energy: 0.186 local terms energy: -135.064196 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -270.233205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.233205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233205 (E_RNA) where: Base-Base interactions energy: -134.898 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.498 local terms energy: -134.837121 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.818 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -182.025737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.025737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.025737 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -51.134 Base-Backbone interact. energy: -0.275 local terms energy: -131.614274 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -149.765536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.765536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.765536 (E_RNA) where: Base-Base interactions energy: -45.904 where: short stacking energy: -48.303 Base-Backbone interact. energy: -1.739 local terms energy: -102.123253 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -566.562150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.562150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562150 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -139.162 Base-Backbone interact. energy: -1.850 local terms energy: -175.422492 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -28.994 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: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -532.137065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.137065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137065 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -160.333 Base-Backbone interact. energy: 0.354 local terms energy: -177.197578 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -510.320881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.320881 (E_RNA) where: Base-Base interactions energy: -312.484 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.005 local terms energy: -197.832201 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -57.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -429.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058657 (E_RNA) where: Base-Base interactions energy: -272.139 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.345 local terms energy: -156.574376 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -27.826 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -478.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477735 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.362 local terms energy: -170.636408 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -39.658 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -291.243951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.243951 (E_RNA) where: Base-Base interactions energy: -154.182 where: short stacking energy: -79.253 Base-Backbone interact. energy: 3.841 local terms energy: -140.902774 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -24.778 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -299.796191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.796191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.796191 (E_RNA) where: Base-Base interactions energy: -162.669 where: short stacking energy: -86.299 Base-Backbone interact. energy: 2.170 local terms energy: -139.297364 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -263.850854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.850854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850854 (E_RNA) where: Base-Base interactions energy: -138.343 where: short stacking energy: -65.843 Base-Backbone interact. energy: 2.463 local terms energy: -127.971538 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -279.881335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881335 (E_RNA) where: Base-Base interactions energy: -171.184 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.918 local terms energy: -107.778826 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.159 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -164.360199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.360199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.360199 (E_RNA) where: Base-Base interactions energy: -52.165 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.476 local terms energy: -111.719025 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -570.918161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918161 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -164.220 Base-Backbone interact. energy: -1.126 local terms energy: -185.636876 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -541.635020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635020 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.048 local terms energy: -193.588775 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.007 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -523.833760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833760 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.250 local terms energy: -185.403387 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.079 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: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -484.379749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379749 (E_RNA) where: Base-Base interactions energy: -306.374 where: short stacking energy: -135.874 Base-Backbone interact. energy: -1.174 local terms energy: -176.831577 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -26.105 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -427.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.777894 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.027 local terms energy: -171.613698 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -284.442646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.442646 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -72.691 Base-Backbone interact. energy: 1.237 local terms energy: -123.911747 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -370.250326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250326 (E_RNA) where: Base-Base interactions energy: -223.272 where: short stacking energy: -100.328 Base-Backbone interact. energy: 0.293 local terms energy: -147.271195 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -22.312 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: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -284.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.610156 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -78.557 Base-Backbone interact. energy: 0.103 local terms energy: -134.725428 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -219.295360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.295360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295360 (E_RNA) where: Base-Base interactions energy: -125.088 where: short stacking energy: -73.043 Base-Backbone interact. energy: -1.107 local terms energy: -93.100109 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -13.992 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -160.029868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029868 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.704 local terms energy: -98.908723 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -566.400624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400624 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -140.168 Base-Backbone interact. energy: 0.488 local terms energy: -186.267847 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -537.106114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106114 (E_RNA) where: Base-Base interactions energy: -335.883 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.787 local terms energy: -200.436041 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.452 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: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -474.729356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.729356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.729356 (E_RNA) where: Base-Base interactions energy: -299.568 where: short stacking energy: -135.522 Base-Backbone interact. energy: -1.892 local terms energy: -173.269707 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -477.090758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090758 (E_RNA) where: Base-Base interactions energy: -294.174 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.668 local terms energy: -182.248370 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -425.170722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.170722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.170722 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.250 local terms energy: -161.742340 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -28.807 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -295.501227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.501227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.501227 (E_RNA) where: Base-Base interactions energy: -185.107 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.010 local terms energy: -110.384796 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -372.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.002845 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.728 local terms energy: -136.598245 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -27.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -258.591294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.591294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.591294 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -75.344 Base-Backbone interact. energy: -1.131 local terms energy: -123.993381 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -6.607 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -241.683818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.683818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.683818 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -58.984 Base-Backbone interact. energy: 1.353 local terms energy: -107.620385 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -151.796571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.796571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.796571 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -41.276 Base-Backbone interact. energy: -0.538 local terms energy: -96.485333 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -570.611712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.611712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611712 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -150.735 Base-Backbone interact. energy: -3.248 local terms energy: -183.730062 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -546.328235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.328235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328235 (E_RNA) where: Base-Base interactions energy: -364.981 where: short stacking energy: -169.070 Base-Backbone interact. energy: -1.247 local terms energy: -180.100439 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -473.112677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.112677 (E_RNA) where: Base-Base interactions energy: -294.501 where: short stacking energy: -130.955 Base-Backbone interact. energy: -0.144 local terms energy: -178.468282 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -45.332 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: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -497.450753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.450753 (E_RNA) where: Base-Base interactions energy: -318.742 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.517 local terms energy: -178.191425 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -413.745521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.745521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.745521 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -98.458 Base-Backbone interact. energy: 0.345 local terms energy: -160.595806 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -418.950586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.950586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.950586 (E_RNA) where: Base-Base interactions energy: -262.041 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.419 local terms energy: -156.490685 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -286.128894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.128894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.128894 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.938 local terms energy: -126.623315 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -9.963 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -269.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.668990 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -68.703 Base-Backbone interact. energy: 0.202 local terms energy: -126.148194 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -13.686 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: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -221.042181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042181 (E_RNA) where: Base-Base interactions energy: -111.774 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.563 local terms energy: -108.704236 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -151.042877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.042877 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -19.933 Base-Backbone interact. energy: 0.406 local terms energy: -102.952609 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: 8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -563.061394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061394 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -138.777 Base-Backbone interact. energy: -2.478 local terms energy: -186.774493 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -41.854 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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -534.581858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581858 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -157.031 Base-Backbone interact. energy: -1.239 local terms energy: -177.185353 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -520.895460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.895460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895460 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.577 local terms energy: -182.530684 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -471.980556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.980556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980556 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.253 local terms energy: -169.539090 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -436.833086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833086 (E_RNA) where: Base-Base interactions energy: -271.883 where: short stacking energy: -121.727 Base-Backbone interact. energy: -1.650 local terms energy: -163.299542 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -34.445 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: 112 Temperature: 1.150000 Total energy: -427.718686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.718686 (E_RNA) where: Base-Base interactions energy: -270.701 where: short stacking energy: -102.684 Base-Backbone interact. energy: 1.408 local terms energy: -158.425775 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -289.532598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.532598 (E_RNA) where: Base-Base interactions energy: -152.348 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.475 local terms energy: -136.709474 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -273.525231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.525231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.525231 (E_RNA) where: Base-Base interactions energy: -150.179 where: short stacking energy: -81.033 Base-Backbone interact. energy: 1.413 local terms energy: -124.759347 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -15.263 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -247.860871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.860871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.860871 (E_RNA) where: Base-Base interactions energy: -127.653 where: short stacking energy: -66.045 Base-Backbone interact. energy: -0.447 local terms energy: -119.761660 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -175.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.902695 (E_RNA) where: Base-Base interactions energy: -60.490 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.611 local terms energy: -114.801328 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.484 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -553.574836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574836 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -143.539 Base-Backbone interact. energy: -1.343 local terms energy: -182.359448 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -45.043 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: 113 Temperature: 0.950000 Total energy: -520.383184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.383184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383184 (E_RNA) where: Base-Base interactions energy: -339.709 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.096 local terms energy: -180.579090 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.390 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -485.299047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.299047 (E_RNA) where: Base-Base interactions energy: -302.041 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.038 local terms energy: -183.219397 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -476.136582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.136582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.136582 (E_RNA) where: Base-Base interactions energy: -296.878 where: short stacking energy: -131.003 Base-Backbone interact. energy: -1.384 local terms energy: -177.874578 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -438.623994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.623994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623994 (E_RNA) where: Base-Base interactions energy: -286.775 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.438 local terms energy: -151.411173 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -32.116 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -429.988173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.988173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.988173 (E_RNA) where: Base-Base interactions energy: -275.938 where: short stacking energy: -114.952 Base-Backbone interact. energy: -0.425 local terms energy: -153.625318 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -263.274285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.274285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.274285 (E_RNA) where: Base-Base interactions energy: -133.523 where: short stacking energy: -73.985 Base-Backbone interact. energy: -0.445 local terms energy: -129.306639 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -270.727505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.727505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.727505 (E_RNA) where: Base-Base interactions energy: -145.334 where: short stacking energy: -73.163 Base-Backbone interact. energy: -0.429 local terms energy: -124.963757 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -248.385701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.385701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.385701 (E_RNA) where: Base-Base interactions energy: -120.296 where: short stacking energy: -48.129 Base-Backbone interact. energy: -1.295 local terms energy: -126.795106 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -160.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.899811 (E_RNA) where: Base-Base interactions energy: -50.876 where: short stacking energy: -43.749 Base-Backbone interact. energy: -0.817 local terms energy: -109.206552 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -566.461226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461226 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -154.069 Base-Backbone interact. energy: -2.276 local terms energy: -191.298448 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -42.793 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -519.968694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.968694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968694 (E_RNA) where: Base-Base interactions energy: -347.602 where: short stacking energy: -154.032 Base-Backbone interact. energy: -1.399 local terms energy: -170.967786 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -498.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539911 (E_RNA) where: Base-Base interactions energy: -309.326 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.837 local terms energy: -188.376548 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -469.509043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.509043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.509043 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.603 local terms energy: -165.516977 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -12.856 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -439.375529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.375529 (E_RNA) where: Base-Base interactions energy: -288.038 where: short stacking energy: -107.700 Base-Backbone interact. energy: -1.112 local terms energy: -150.226070 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -425.496346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.496346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.496346 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -116.037 Base-Backbone interact. energy: -1.865 local terms energy: -149.782689 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -281.140462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140462 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.454 local terms energy: -133.364970 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -265.749119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.749119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.749119 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -63.087 Base-Backbone interact. energy: -1.249 local terms energy: -122.158211 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.294 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: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -253.575225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.575225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.575225 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.938 local terms energy: -121.121777 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -155.954506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.954506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.954506 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.245 local terms energy: -100.981404 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -9.879 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -561.456457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.456457 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -147.994 Base-Backbone interact. energy: 0.042 local terms energy: -192.608046 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -48.478 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -525.049302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.049302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049302 (E_RNA) where: Base-Base interactions energy: -328.920 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.032 local terms energy: -196.097850 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -520.547445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547445 (E_RNA) where: Base-Base interactions energy: -336.115 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.490 local terms energy: -183.943086 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -448.065319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.065319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.065319 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.319 local terms energy: -163.227005 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -435.006807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.006807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.006807 (E_RNA) where: Base-Base interactions energy: -267.927 where: short stacking energy: -120.049 Base-Backbone interact. energy: 0.113 local terms energy: -167.193364 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -425.361070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.361070 (E_RNA) where: Base-Base interactions energy: -281.063 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.685 local terms energy: -143.613778 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -269.276814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.276814 (E_RNA) where: Base-Base interactions energy: -142.706 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.411 local terms energy: -126.159323 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -20.697 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -268.047620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.047620 (E_RNA) where: Base-Base interactions energy: -146.174 where: short stacking energy: -76.100 Base-Backbone interact. energy: 0.314 local terms energy: -122.187739 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -15.987 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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -264.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106510 (E_RNA) where: Base-Base interactions energy: -141.840 where: short stacking energy: -74.541 Base-Backbone interact. energy: -0.795 local terms energy: -121.471341 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -160.517954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.517954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.517954 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -35.915 Base-Backbone interact. energy: 0.369 local terms energy: -108.899771 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: 3.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -560.409336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.409336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409336 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -153.573 Base-Backbone interact. energy: -1.489 local terms energy: -181.183630 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -46.706 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -510.346577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.346577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.346577 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -165.628 Base-Backbone interact. energy: 0.735 local terms energy: -190.602212 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -497.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812937 (E_RNA) where: Base-Base interactions energy: -325.739 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.660 local terms energy: -171.414467 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -45.625 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: 116 Temperature: 1.050000 Total energy: -457.629762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.629762 (E_RNA) where: Base-Base interactions energy: -286.541 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.556 local terms energy: -170.532993 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -435.236760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.236760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.236760 (E_RNA) where: Base-Base interactions energy: -275.411 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.593 local terms energy: -159.233639 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -39.062 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -387.229095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.229095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.229095 (E_RNA) where: Base-Base interactions energy: -231.339 where: short stacking energy: -91.662 Base-Backbone interact. energy: -0.374 local terms energy: -155.516062 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -294.890426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.890426 (E_RNA) where: Base-Base interactions energy: -151.024 where: short stacking energy: -80.508 Base-Backbone interact. energy: -1.026 local terms energy: -142.840317 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -243.117420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.117420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.117420 (E_RNA) where: Base-Base interactions energy: -112.436 where: short stacking energy: -51.763 Base-Backbone interact. energy: -0.462 local terms energy: -130.218797 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -261.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.796491 (E_RNA) where: Base-Base interactions energy: -143.553 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.047 local terms energy: -118.196213 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -163.029133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.029133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.029133 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -44.016 Base-Backbone interact. energy: 2.050 local terms energy: -111.241817 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -570.876686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876686 (E_RNA) where: Base-Base interactions energy: -365.710 where: short stacking energy: -143.635 Base-Backbone interact. energy: -1.633 local terms energy: -203.532858 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.458 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: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -514.487636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487636 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -141.457 Base-Backbone interact. energy: -2.078 local terms energy: -178.372315 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -508.785568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785568 (E_RNA) where: Base-Base interactions energy: -322.703 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.030 local terms energy: -186.052482 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -49.305 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -452.054993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.054993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.054993 (E_RNA) where: Base-Base interactions energy: -280.635 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.524 local terms energy: -170.896270 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -38.056 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -438.733886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.733886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.733886 (E_RNA) where: Base-Base interactions energy: -275.439 where: short stacking energy: -116.399 Base-Backbone interact. energy: 0.881 local terms energy: -164.176000 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -29.736 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -441.805351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.805351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.805351 (E_RNA) where: Base-Base interactions energy: -279.526 where: short stacking energy: -123.170 Base-Backbone interact. energy: 1.075 local terms energy: -163.354881 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -32.463 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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -295.794862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.794862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.794862 (E_RNA) where: Base-Base interactions energy: -171.037 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.392 local terms energy: -124.366196 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -280.283936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.283936 (E_RNA) where: Base-Base interactions energy: -143.002 where: short stacking energy: -65.555 Base-Backbone interact. energy: -1.709 local terms energy: -135.572830 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -7.913 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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -200.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.810346 (E_RNA) where: Base-Base interactions energy: -95.918 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.602 local terms energy: -104.290189 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -1.873 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: 117 Temperature: 1.350000 Total energy: -144.154627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.154627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.154627 (E_RNA) where: Base-Base interactions energy: -38.240 where: short stacking energy: -29.384 Base-Backbone interact. energy: 2.999 local terms energy: -108.913842 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: 13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -557.142672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.142672 (E_RNA) where: Base-Base interactions energy: -364.478 where: short stacking energy: -156.469 Base-Backbone interact. energy: -1.802 local terms energy: -190.862536 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.528 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -517.861597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861597 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.107 local terms energy: -188.938703 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -530.096668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096668 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.035 local terms energy: -199.791530 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -464.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.996568 (E_RNA) where: Base-Base interactions energy: -308.887 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.730 local terms energy: -155.378903 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -459.061593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.061593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.061593 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -124.586 Base-Backbone interact. energy: 0.352 local terms energy: -164.406917 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -418.351858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.351858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.351858 (E_RNA) where: Base-Base interactions energy: -269.898 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.239 local terms energy: -148.214651 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -270.233416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.233416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233416 (E_RNA) where: Base-Base interactions energy: -153.237 where: short stacking energy: -73.992 Base-Backbone interact. energy: 2.576 local terms energy: -119.572525 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -281.266288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.266288 (E_RNA) where: Base-Base interactions energy: -160.021 where: short stacking energy: -78.341 Base-Backbone interact. energy: 0.443 local terms energy: -121.687507 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -15.708 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: 118 Temperature: 1.300000 Total energy: -181.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.201563 (E_RNA) where: Base-Base interactions energy: -79.511 where: short stacking energy: -41.212 Base-Backbone interact. energy: -0.080 local terms energy: -101.610655 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -163.202585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.202585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202585 (E_RNA) where: Base-Base interactions energy: -84.879 where: short stacking energy: -59.020 Base-Backbone interact. energy: 1.393 local terms energy: -79.716564 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -567.687540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687540 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -151.439 Base-Backbone interact. energy: 0.371 local terms energy: -191.249660 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.552 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -535.235719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.235719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.235719 (E_RNA) where: Base-Base interactions energy: -347.667 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.230 local terms energy: -187.338822 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.267 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -501.831226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831226 (E_RNA) where: Base-Base interactions energy: -325.306 where: short stacking energy: -142.291 Base-Backbone interact. energy: 0.195 local terms energy: -176.719841 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -23.922 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -471.578908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.578908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.578908 (E_RNA) where: Base-Base interactions energy: -281.060 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.080 local terms energy: -190.439622 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -26.225 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: 119 Temperature: 1.100000 Total energy: -428.766214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.766214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.766214 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.119 local terms energy: -154.955182 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -32.300 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: 119 Temperature: 1.150000 Total energy: -399.932955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.932955 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.745 local terms energy: -143.171505 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -29.118 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -276.904809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.904809 (E_RNA) where: Base-Base interactions energy: -133.013 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.868 local terms energy: -143.023559 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -17.885 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -290.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271914 (E_RNA) where: Base-Base interactions energy: -136.024 where: short stacking energy: -78.892 Base-Backbone interact. energy: -1.536 local terms energy: -152.711846 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -167.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.053417 (E_RNA) where: Base-Base interactions energy: -54.073 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.536 local terms energy: -112.444093 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -155.755145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.755145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.755145 (E_RNA) where: Base-Base interactions energy: -55.373 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.927 local terms energy: -99.455585 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -570.858443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.858443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858443 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.726 local terms energy: -185.668709 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -540.948843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.948843 (E_RNA) where: Base-Base interactions energy: -339.731 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.699 local terms energy: -200.517989 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -47.821 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -506.650857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.650857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.650857 (E_RNA) where: Base-Base interactions energy: -326.468 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.318 local terms energy: -179.864925 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -453.524694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524694 (E_RNA) where: Base-Base interactions energy: -289.207 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.424 local terms energy: -163.894357 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -427.830822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.830822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.830822 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.594 local terms energy: -161.871076 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -30.414 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -439.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606677 (E_RNA) where: Base-Base interactions energy: -260.935 where: short stacking energy: -111.396 Base-Backbone interact. energy: -1.615 local terms energy: -177.056315 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -281.940258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.940258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.940258 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.143 local terms energy: -129.379418 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -318.729862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.729862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.729862 (E_RNA) where: Base-Base interactions energy: -178.114 where: short stacking energy: -76.913 Base-Backbone interact. energy: -0.432 local terms energy: -140.183108 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -152.972203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.972203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972203 (E_RNA) where: Base-Base interactions energy: -43.997 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.487 local terms energy: -108.487818 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -168.590854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.590854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.590854 (E_RNA) where: Base-Base interactions energy: -77.897 where: short stacking energy: -48.478 Base-Backbone interact. energy: 3.777 local terms energy: -94.471396 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: 7.545 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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -560.554229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554229 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.020 local terms energy: -187.095403 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -528.840874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.840874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840874 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -142.212 Base-Backbone interact. energy: 0.523 local terms energy: -183.818281 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -34.023 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -538.567481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.567481 (E_RNA) where: Base-Base interactions energy: -339.650 where: short stacking energy: -167.730 Base-Backbone interact. energy: 0.507 local terms energy: -199.424479 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -464.004440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.004440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.004440 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.087 local terms energy: -170.806791 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -38.184 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: 121 Temperature: 1.100000 Total energy: -419.251903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.251903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.251903 (E_RNA) where: Base-Base interactions energy: -257.469 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.359 local terms energy: -161.424506 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -433.030390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.030390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.030390 (E_RNA) where: Base-Base interactions energy: -285.420 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.245 local terms energy: -147.365551 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -330.937857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937857 (E_RNA) where: Base-Base interactions energy: -204.083 where: short stacking energy: -78.269 Base-Backbone interact. energy: -0.489 local terms energy: -126.365257 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -26.972 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -290.476183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.476183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.476183 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -57.363 Base-Backbone interact. energy: -1.305 local terms energy: -132.805990 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -6.749 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -156.392882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.392882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.392882 (E_RNA) where: Base-Base interactions energy: -38.688 where: short stacking energy: -33.484 Base-Backbone interact. energy: -0.437 local terms energy: -117.268492 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: 2.470 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: 121 Temperature: 1.350000 Total energy: -160.514725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.514725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.514725 (E_RNA) where: Base-Base interactions energy: -49.438 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.604 local terms energy: -110.473221 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -541.391087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391087 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.036 local terms energy: -195.548026 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -553.613493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613493 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -137.446 Base-Backbone interact. energy: -2.453 local terms energy: -189.041609 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -47.419 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -534.572700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572700 (E_RNA) where: Base-Base interactions energy: -343.745 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.063 local terms energy: -190.765521 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -58.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -470.172440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172440 (E_RNA) where: Base-Base interactions energy: -295.670 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.309 local terms energy: -174.193701 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -456.768012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.768012 (E_RNA) where: Base-Base interactions energy: -283.036 where: short stacking energy: -126.644 Base-Backbone interact. energy: 1.727 local terms energy: -175.459202 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -398.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.091234 (E_RNA) where: Base-Base interactions energy: -247.523 where: short stacking energy: -111.246 Base-Backbone interact. energy: -1.021 local terms energy: -149.547666 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -33.424 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -304.949533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949533 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.062 local terms energy: -144.283881 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -289.653630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.653630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.653630 (E_RNA) where: Base-Base interactions energy: -164.090 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.425 local terms energy: -125.138893 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -13.187 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -160.703036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.703036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.703036 (E_RNA) where: Base-Base interactions energy: -71.607 where: short stacking energy: -34.536 Base-Backbone interact. energy: -1.356 local terms energy: -87.739859 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.706 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -153.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365222 (E_RNA) where: Base-Base interactions energy: -41.951 where: short stacking energy: -25.461 Base-Backbone interact. energy: 2.834 local terms energy: -114.249084 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -539.586996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586996 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -140.847 Base-Backbone interact. energy: 0.976 local terms energy: -185.654144 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -557.507441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507441 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -160.163 Base-Backbone interact. energy: 0.018 local terms energy: -195.531861 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -549.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.328442 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -151.563 Base-Backbone interact. energy: -1.425 local terms energy: -188.390781 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.081 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -474.334940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.334940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334940 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -132.294 Base-Backbone interact. energy: 1.931 local terms energy: -164.512411 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -433.436469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.436469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.436469 (E_RNA) where: Base-Base interactions energy: -274.495 where: short stacking energy: -123.829 Base-Backbone interact. energy: -1.234 local terms energy: -157.708059 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -396.395503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.395503 (E_RNA) where: Base-Base interactions energy: -239.181 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.426 local terms energy: -156.788227 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -291.328345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.328345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.328345 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -74.311 Base-Backbone interact. energy: 2.192 local terms energy: -137.017076 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -9.087 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -260.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698264 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -69.878 Base-Backbone interact. energy: -0.623 local terms energy: -129.178684 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -193.227831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.227831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.227831 (E_RNA) where: Base-Base interactions energy: -90.841 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.619 local terms energy: -101.767647 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 3.751 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -150.709954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.709954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.709954 (E_RNA) where: Base-Base interactions energy: -38.533 where: short stacking energy: -36.143 Base-Backbone interact. energy: 1.831 local terms energy: -114.007686 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: 9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -556.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259928 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -177.407 Base-Backbone interact. energy: -0.394 local terms energy: -196.851744 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -55.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -514.340926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.340926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340926 (E_RNA) where: Base-Base interactions energy: -331.845 where: short stacking energy: -144.506 Base-Backbone interact. energy: -0.853 local terms energy: -181.643176 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -548.537818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537818 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -137.632 Base-Backbone interact. energy: -1.496 local terms energy: -171.157134 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -446.357516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.357516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.357516 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.602 local terms energy: -151.878035 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -386.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.419457 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -98.597 Base-Backbone interact. energy: -0.515 local terms energy: -149.775584 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -27.223 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: 124 Temperature: 1.150000 Total energy: -449.789169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.789169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.789169 (E_RNA) where: Base-Base interactions energy: -282.563 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.781 local terms energy: -166.445096 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -276.838425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.838425 (E_RNA) where: Base-Base interactions energy: -141.092 where: short stacking energy: -68.958 Base-Backbone interact. energy: -1.155 local terms energy: -134.591019 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -251.705099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.705099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.705099 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.183 local terms energy: -120.474458 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -251.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.137360 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -73.338 Base-Backbone interact. energy: -0.853 local terms energy: -114.892045 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -6.850 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: 124 Temperature: 1.350000 Total energy: -155.494199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.494199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.494199 (E_RNA) where: Base-Base interactions energy: -60.371 where: short stacking energy: -57.662 Base-Backbone interact. energy: -0.870 local terms energy: -94.252900 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -9.863 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -559.739987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739987 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.105 local terms energy: -203.683516 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -560.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173800 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.766 local terms energy: -192.263012 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -45.677 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: 125 Temperature: 1.000000 Total energy: -502.262131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.262131 (E_RNA) where: Base-Base interactions energy: -322.454 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.076 local terms energy: -179.731678 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -423.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.028765 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -125.284 Base-Backbone interact. energy: 1.122 local terms energy: -174.148598 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -435.025578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.025578 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.241 local terms energy: -155.652113 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -417.298269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.298269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.298269 (E_RNA) where: Base-Base interactions energy: -258.348 where: short stacking energy: -109.653 Base-Backbone interact. energy: -0.985 local terms energy: -157.964835 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -270.609837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.609837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.609837 (E_RNA) where: Base-Base interactions energy: -141.481 where: short stacking energy: -59.082 Base-Backbone interact. energy: -1.226 local terms energy: -127.903123 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.340 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -212.434999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434999 (E_RNA) where: Base-Base interactions energy: -86.788 where: short stacking energy: -60.427 Base-Backbone interact. energy: 0.004 local terms energy: -125.650922 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -232.000372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000372 (E_RNA) where: Base-Base interactions energy: -118.894 where: short stacking energy: -52.084 Base-Backbone interact. energy: 0.458 local terms energy: -113.564402 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -154.387953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.387953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.387953 (E_RNA) where: Base-Base interactions energy: -51.433 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.514 local terms energy: -102.441649 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: 6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -584.390966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.390966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390966 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -150.989 Base-Backbone interact. energy: -1.687 local terms energy: -187.331712 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -563.785229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785229 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.434 local terms energy: -195.274663 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -506.684195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.684195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684195 (E_RNA) where: Base-Base interactions energy: -334.315 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.243 local terms energy: -172.126982 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -417.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.565940 (E_RNA) where: Base-Base interactions energy: -273.366 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.241 local terms energy: -143.958473 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -431.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408169 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -116.603 Base-Backbone interact. energy: -1.247 local terms energy: -154.645551 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -406.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672826 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -106.402 Base-Backbone interact. energy: 1.135 local terms energy: -149.735373 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -30.712 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -293.337952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.337952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.337952 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.316 local terms energy: -140.465772 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -173.619879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.619879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.619879 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.623 local terms energy: -117.568940 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -2.097 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: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -211.674966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.674966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.674966 (E_RNA) where: Base-Base interactions energy: -97.092 where: short stacking energy: -60.552 Base-Backbone interact. energy: 0.012 local terms energy: -114.595678 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -25.118 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -149.818541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.818541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.818541 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -42.598 Base-Backbone interact. energy: -1.147 local terms energy: -101.882536 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.495 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -572.230768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230768 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.701 local terms energy: -185.194343 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -47.869 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -575.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841772 (E_RNA) where: Base-Base interactions energy: -353.529 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.256 local terms energy: -222.056055 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -66.569 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -521.956996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.956996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956996 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -144.348 Base-Backbone interact. energy: 0.342 local terms energy: -185.096305 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -43.383 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -475.049125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.049125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049125 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -126.483 Base-Backbone interact. energy: -0.206 local terms energy: -168.531414 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -423.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.988507 (E_RNA) where: Base-Base interactions energy: -280.075 where: short stacking energy: -119.619 Base-Backbone interact. energy: -1.263 local terms energy: -142.650097 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -447.925611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.925611 (E_RNA) where: Base-Base interactions energy: -287.147 where: short stacking energy: -119.462 Base-Backbone interact. energy: -0.059 local terms energy: -160.719195 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -36.806 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: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -274.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.563833 (E_RNA) where: Base-Base interactions energy: -144.153 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.733 local terms energy: -129.678204 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -225.535388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.535388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.535388 (E_RNA) where: Base-Base interactions energy: -110.803 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.816 local terms energy: -113.915622 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -162.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.863147 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -36.819 Base-Backbone interact. energy: -0.844 local terms energy: -112.963459 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -172.239761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.239761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.239761 (E_RNA) where: Base-Base interactions energy: -73.671 where: short stacking energy: -40.531 Base-Backbone interact. energy: -1.988 local terms energy: -96.580774 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -570.508916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508916 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -151.187 Base-Backbone interact. energy: -2.362 local terms energy: -186.749380 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -44.514 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -581.638273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638273 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -179.431 Base-Backbone interact. energy: -0.034 local terms energy: -193.127176 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -507.801981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.801981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801981 (E_RNA) where: Base-Base interactions energy: -328.137 where: short stacking energy: -143.681 Base-Backbone interact. energy: 0.792 local terms energy: -180.457007 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -475.254658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.254658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.254658 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -123.716 Base-Backbone interact. energy: 0.819 local terms energy: -166.585575 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -454.425926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425926 (E_RNA) where: Base-Base interactions energy: -287.148 where: short stacking energy: -122.111 Base-Backbone interact. energy: -0.680 local terms energy: -166.597931 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -42.890 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: 128 Temperature: 1.150000 Total energy: -384.342153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342153 (E_RNA) where: Base-Base interactions energy: -250.989 where: short stacking energy: -100.838 Base-Backbone interact. energy: -1.249 local terms energy: -132.104437 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -241.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.938881 (E_RNA) where: Base-Base interactions energy: -108.408 where: short stacking energy: -65.090 Base-Backbone interact. energy: -1.370 local terms energy: -132.160372 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -268.394830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.394830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.394830 (E_RNA) where: Base-Base interactions energy: -153.585 where: short stacking energy: -58.658 Base-Backbone interact. energy: -2.364 local terms energy: -112.446120 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -174.232035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.232035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232035 (E_RNA) where: Base-Base interactions energy: -42.062 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.516 local terms energy: -131.654465 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -146.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.267159 (E_RNA) where: Base-Base interactions energy: -47.514 where: short stacking energy: -37.868 Base-Backbone interact. energy: -1.786 local terms energy: -96.967264 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -564.959775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.959775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959775 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -143.936 Base-Backbone interact. energy: -1.212 local terms energy: -188.408406 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -45.103 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -598.281200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281200 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -195.932 Base-Backbone interact. energy: 1.024 local terms energy: -198.737554 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -512.577913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577913 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.673 local terms energy: -180.920608 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -480.113054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.113054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113054 (E_RNA) where: Base-Base interactions energy: -306.475 where: short stacking energy: -129.477 Base-Backbone interact. energy: -0.375 local terms energy: -173.262583 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -465.775140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.775140 (E_RNA) where: Base-Base interactions energy: -305.389 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.265 local terms energy: -160.121250 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -395.037451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.037451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.037451 (E_RNA) where: Base-Base interactions energy: -237.519 where: short stacking energy: -112.283 Base-Backbone interact. energy: 0.469 local terms energy: -157.987502 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -291.992897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.992897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.992897 (E_RNA) where: Base-Base interactions energy: -161.385 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.867 local terms energy: -129.741248 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -298.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.079088 (E_RNA) where: Base-Base interactions energy: -161.294 where: short stacking energy: -83.294 Base-Backbone interact. energy: -1.646 local terms energy: -135.139294 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -195.866738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.866738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.866738 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.187 local terms energy: -117.136398 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.380 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -154.065977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.065977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.065977 (E_RNA) where: Base-Base interactions energy: -53.760 where: short stacking energy: -33.404 Base-Backbone interact. energy: 0.809 local terms energy: -101.114899 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: 4.545 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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -584.229745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229745 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -183.391 Base-Backbone interact. energy: -0.011 local terms energy: -202.708965 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -565.646665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646665 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -156.145 Base-Backbone interact. energy: -1.576 local terms energy: -176.553481 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -503.816441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816441 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.019 local terms energy: -179.787252 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -462.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906660 (E_RNA) where: Base-Base interactions energy: -293.214 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.177 local terms energy: -169.515854 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -450.142630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.142630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.142630 (E_RNA) where: Base-Base interactions energy: -288.731 where: short stacking energy: -124.010 Base-Backbone interact. energy: -1.152 local terms energy: -160.259032 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -406.542385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.542385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.542385 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -115.949 Base-Backbone interact. energy: 0.185 local terms energy: -162.558651 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -276.967422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967422 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -70.347 Base-Backbone interact. energy: 0.226 local terms energy: -132.571374 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -265.841880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.841880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.841880 (E_RNA) where: Base-Base interactions energy: -135.370 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.504 local terms energy: -129.967990 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -153.644557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.644557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.644557 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -38.719 Base-Backbone interact. energy: -1.815 local terms energy: -110.144953 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -156.730411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.730411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.730411 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -44.716 Base-Backbone interact. energy: -1.628 local terms energy: -109.087982 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: 0.273 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847124 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -181.490 Base-Backbone interact. energy: 0.338 local terms energy: -209.653736 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -561.923411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923411 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -148.050 Base-Backbone interact. energy: 0.162 local terms energy: -179.422210 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -46.290 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -515.502222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.502222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502222 (E_RNA) where: Base-Base interactions energy: -340.017 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.671 local terms energy: -174.814314 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.384 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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -483.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.860654 (E_RNA) where: Base-Base interactions energy: -295.701 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.127 local terms energy: -188.032094 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -47.247 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: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -439.716424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.716424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.716424 (E_RNA) where: Base-Base interactions energy: -296.526 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.129 local terms energy: -143.061534 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -380.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355342 (E_RNA) where: Base-Base interactions energy: -219.117 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.188 local terms energy: -161.050885 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -309.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.739967 (E_RNA) where: Base-Base interactions energy: -173.771 where: short stacking energy: -85.312 Base-Backbone interact. energy: 0.110 local terms energy: -136.078752 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -293.883046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.883046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.883046 (E_RNA) where: Base-Base interactions energy: -153.861 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.934 local terms energy: -139.087404 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -169.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.650686 (E_RNA) where: Base-Base interactions energy: -72.179 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.887 local terms energy: -96.584627 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: 5.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -154.126263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.126263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.126263 (E_RNA) where: Base-Base interactions energy: -44.155 where: short stacking energy: -31.523 Base-Backbone interact. energy: -1.057 local terms energy: -108.913841 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: 5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -600.806512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806512 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.262 local terms energy: -210.999358 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -565.812681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812681 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.993 local terms energy: -176.855691 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -493.979370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.979370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979370 (E_RNA) where: Base-Base interactions energy: -325.295 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.167 local terms energy: -168.517236 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -506.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.369074 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.881 local terms energy: -171.156309 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -45.734 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -435.112295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.112295 (E_RNA) where: Base-Base interactions energy: -275.274 where: short stacking energy: -113.826 Base-Backbone interact. energy: 1.592 local terms energy: -161.430854 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -28.915 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: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -400.992242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.992242 (E_RNA) where: Base-Base interactions energy: -254.387 where: short stacking energy: -112.168 Base-Backbone interact. energy: -0.284 local terms energy: -146.321977 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -282.501461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.501461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.501461 (E_RNA) where: Base-Base interactions energy: -145.020 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.508 local terms energy: -136.973565 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -277.644161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.644161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.644161 (E_RNA) where: Base-Base interactions energy: -157.686 where: short stacking energy: -74.181 Base-Backbone interact. energy: 1.513 local terms energy: -121.471348 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -159.524079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.524079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.524079 (E_RNA) where: Base-Base interactions energy: -63.464 where: short stacking energy: -51.279 Base-Backbone interact. energy: -0.091 local terms energy: -95.969536 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: 9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -146.307288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.307288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.307288 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -47.043 Base-Backbone interact. energy: 0.361 local terms energy: -97.454419 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 1.265 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -600.449816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449816 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.157 local terms energy: -200.701238 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -56.554 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -548.211097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.211097 (E_RNA) where: Base-Base interactions energy: -361.787 where: short stacking energy: -140.670 Base-Backbone interact. energy: -1.407 local terms energy: -185.017480 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -488.860212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860212 (E_RNA) where: Base-Base interactions energy: -311.014 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.500 local terms energy: -177.345944 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -509.018181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.018181 (E_RNA) where: Base-Base interactions energy: -326.445 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.962 local terms energy: -181.611079 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -440.503430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.503430 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.997 local terms energy: -165.558064 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -36.869 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -378.560640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560640 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.860 local terms energy: -148.000864 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -284.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.692521 (E_RNA) where: Base-Base interactions energy: -164.703 where: short stacking energy: -76.037 Base-Backbone interact. energy: -1.456 local terms energy: -118.532978 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -274.670588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.670588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.670588 (E_RNA) where: Base-Base interactions energy: -152.342 where: short stacking energy: -78.727 Base-Backbone interact. energy: -1.491 local terms energy: -120.837416 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -168.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.654328 (E_RNA) where: Base-Base interactions energy: -67.892 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.768 local terms energy: -99.993617 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: 1.584 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -161.471536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.471536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.471536 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -38.023 Base-Backbone interact. energy: -1.052 local terms energy: -114.762514 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -6.167 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -598.814709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.814709 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.790 local terms energy: -203.988887 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -546.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647267 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.932 local terms energy: -177.178157 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -513.762776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762776 (E_RNA) where: Base-Base interactions energy: -328.889 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.133 local terms energy: -184.740758 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -463.706163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.706163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.706163 (E_RNA) where: Base-Base interactions energy: -295.405 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.244 local terms energy: -168.057167 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -35.993 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: 134 Temperature: 1.100000 Total energy: -418.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.732794 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.428 local terms energy: -149.986590 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -440.811585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.811585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811585 (E_RNA) where: Base-Base interactions energy: -273.802 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.832 local terms energy: -166.177635 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -280.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799838 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -79.684 Base-Backbone interact. energy: -0.840 local terms energy: -120.401863 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -267.393609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.393609 (E_RNA) where: Base-Base interactions energy: -129.006 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.180 local terms energy: -138.207165 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -161.500138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.500138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.500138 (E_RNA) where: Base-Base interactions energy: -55.401 where: short stacking energy: -49.787 Base-Backbone interact. energy: -0.028 local terms energy: -106.071051 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -169.287284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.287284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.287284 (E_RNA) where: Base-Base interactions energy: -72.757 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.221 local terms energy: -96.309218 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -602.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090147 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -180.929 Base-Backbone interact. energy: -0.617 local terms energy: -222.923125 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -566.375037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.375037 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.815 local terms energy: -184.518150 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -515.456320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456320 (E_RNA) where: Base-Base interactions energy: -321.456 where: short stacking energy: -138.080 Base-Backbone interact. energy: -1.417 local terms energy: -192.583438 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -489.845662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.845662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845662 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -137.985 Base-Backbone interact. energy: -0.270 local terms energy: -171.708626 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -434.910624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.910624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.910624 (E_RNA) where: Base-Base interactions energy: -275.585 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.292 local terms energy: -159.033571 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -21.317 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -452.753817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.753817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.753817 (E_RNA) where: Base-Base interactions energy: -295.046 where: short stacking energy: -117.802 Base-Backbone interact. energy: -1.142 local terms energy: -156.566298 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -32.013 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -317.795526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.795526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.795526 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.328 local terms energy: -147.776156 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -279.345238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.345238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345238 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -72.735 Base-Backbone interact. energy: -1.031 local terms energy: -138.657058 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -164.452933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.452933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.452933 (E_RNA) where: Base-Base interactions energy: -58.228 where: short stacking energy: -47.696 Base-Backbone interact. energy: 0.036 local terms energy: -106.260589 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -153.960567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.960567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.960567 (E_RNA) where: Base-Base interactions energy: -53.229 where: short stacking energy: -36.447 Base-Backbone interact. energy: 4.249 local terms energy: -104.980414 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -551.174522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.174522 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.986 local terms energy: -182.842402 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -584.462832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462832 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.257 local terms energy: -203.801846 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -62.023 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -489.215326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215326 (E_RNA) where: Base-Base interactions energy: -310.231 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.342 local terms energy: -178.642308 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -19.337 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: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -495.896983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.896983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.896983 (E_RNA) where: Base-Base interactions energy: -304.003 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.273 local terms energy: -191.620889 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -47.234 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -447.294738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.294738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.294738 (E_RNA) where: Base-Base interactions energy: -285.401 where: short stacking energy: -124.017 Base-Backbone interact. energy: 2.022 local terms energy: -163.916006 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -405.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.371333 (E_RNA) where: Base-Base interactions energy: -269.285 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.271 local terms energy: -135.814912 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -272.650366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.650366 (E_RNA) where: Base-Base interactions energy: -143.579 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.752 local terms energy: -128.319623 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -248.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.122519 (E_RNA) where: Base-Base interactions energy: -130.683 where: short stacking energy: -57.925 Base-Backbone interact. energy: -2.059 local terms energy: -115.381365 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -5.847 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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -177.609637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.609637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.609637 (E_RNA) where: Base-Base interactions energy: -78.021 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.825 local terms energy: -98.764315 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: 2.586 tors. eta vs tors. theta energy: -0.511 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -152.403439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.403439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.403439 (E_RNA) where: Base-Base interactions energy: -50.610 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.421 local terms energy: -101.372669 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -546.615451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615451 (E_RNA) where: Base-Base interactions energy: -364.068 where: short stacking energy: -139.570 Base-Backbone interact. energy: -2.340 local terms energy: -180.207830 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -587.983940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983940 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -184.428 Base-Backbone interact. energy: 2.877 local terms energy: -204.482115 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -509.556723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556723 (E_RNA) where: Base-Base interactions energy: -329.477 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.469 local terms energy: -179.610641 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.578 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: 137 Temperature: 1.050000 Total energy: -494.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.286246 (E_RNA) where: Base-Base interactions energy: -310.179 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.396 local terms energy: -183.710525 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -463.695362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.695362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695362 (E_RNA) where: Base-Base interactions energy: -300.474 where: short stacking energy: -129.245 Base-Backbone interact. energy: -0.360 local terms energy: -162.861250 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -396.021808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.021808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.021808 (E_RNA) where: Base-Base interactions energy: -255.162 where: short stacking energy: -108.912 Base-Backbone interact. energy: -1.168 local terms energy: -139.692118 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -295.566615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.566615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.566615 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -83.126 Base-Backbone interact. energy: 0.515 local terms energy: -134.503563 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -297.799515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.799515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.799515 (E_RNA) where: Base-Base interactions energy: -155.714 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.436 local terms energy: -141.649475 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -155.021654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.021654 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -46.106 Base-Backbone interact. energy: -1.115 local terms energy: -106.068843 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 4.270 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -145.709705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.709705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.709705 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -25.500 Base-Backbone interact. energy: -0.517 local terms energy: -111.787594 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960175 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -189.300 Base-Backbone interact. energy: -0.028 local terms energy: -209.421814 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -549.160460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.160460 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -146.933 Base-Backbone interact. energy: 0.134 local terms energy: -184.960764 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -46.278 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: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -488.301142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.301142 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.803 local terms energy: -175.808349 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -46.074 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -484.613178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.613178 (E_RNA) where: Base-Base interactions energy: -315.036 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.779 local terms energy: -168.798045 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -42.093 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -460.537007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.537007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.537007 (E_RNA) where: Base-Base interactions energy: -284.499 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.707 local terms energy: -175.330552 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -412.122932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.122932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.122932 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -112.957 Base-Backbone interact. energy: 0.329 local terms energy: -162.811756 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -269.268378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.268378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.268378 (E_RNA) where: Base-Base interactions energy: -144.358 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.441 local terms energy: -124.469512 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -24.412 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -274.955705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.955705 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -66.056 Base-Backbone interact. energy: 0.702 local terms energy: -137.650051 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -182.050742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.050742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.050742 (E_RNA) where: Base-Base interactions energy: -70.300 where: short stacking energy: -50.026 Base-Backbone interact. energy: -0.728 local terms energy: -111.022444 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: 2.793 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -159.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.772424 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -45.084 Base-Backbone interact. energy: 0.564 local terms energy: -112.233704 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.666886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.666886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666886 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -182.241 Base-Backbone interact. energy: -0.069 local terms energy: -202.898746 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -66.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -568.887763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887763 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -140.844 Base-Backbone interact. energy: -2.197 local terms energy: -184.634561 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.501 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -506.742334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.742334 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.589 local terms energy: -181.821935 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -460.600990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600990 (E_RNA) where: Base-Base interactions energy: -286.346 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.155 local terms energy: -174.099416 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -28.086 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -449.342450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.342450 (E_RNA) where: Base-Base interactions energy: -286.255 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.465 local terms energy: -162.621808 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -382.165372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165372 (E_RNA) where: Base-Base interactions energy: -232.262 where: short stacking energy: -111.281 Base-Backbone interact. energy: -1.462 local terms energy: -148.441982 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -28.447 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -277.610232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.610232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610232 (E_RNA) where: Base-Base interactions energy: -150.269 where: short stacking energy: -83.131 Base-Backbone interact. energy: -1.136 local terms energy: -126.205245 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -303.403632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.403632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403632 (E_RNA) where: Base-Base interactions energy: -158.034 where: short stacking energy: -76.777 Base-Backbone interact. energy: -1.781 local terms energy: -143.588611 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -17.134 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -175.729598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.729598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.729598 (E_RNA) where: Base-Base interactions energy: -50.296 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.737 local terms energy: -124.696189 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -12.986 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -161.034093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.034093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.034093 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -30.486 Base-Backbone interact. energy: -0.562 local terms energy: -111.819718 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.221900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.221900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221900 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.112 local terms energy: -205.760111 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -63.787 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -526.035592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035592 (E_RNA) where: Base-Base interactions energy: -337.767 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.349 local terms energy: -187.920195 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -505.401548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401548 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.057 local terms energy: -174.731208 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -474.905888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905888 (E_RNA) where: Base-Base interactions energy: -309.916 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.210 local terms energy: -164.779888 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -440.356850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.356850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.356850 (E_RNA) where: Base-Base interactions energy: -278.965 where: short stacking energy: -118.161 Base-Backbone interact. energy: -1.089 local terms energy: -160.303160 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -386.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555228 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -101.205 Base-Backbone interact. energy: 7.476 local terms energy: -145.385113 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -288.784031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.784031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.784031 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -97.825 Base-Backbone interact. energy: 3.561 local terms energy: -136.141411 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -256.165544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.165544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.165544 (E_RNA) where: Base-Base interactions energy: -128.519 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.386 local terms energy: -127.260344 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -158.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.958051 (E_RNA) where: Base-Base interactions energy: -45.576 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.365 local terms energy: -113.016405 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: 6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -160.186198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.186198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.186198 (E_RNA) where: Base-Base interactions energy: -53.665 where: short stacking energy: -42.018 Base-Backbone interact. energy: 2.345 local terms energy: -108.866242 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -594.149048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149048 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -182.576 Base-Backbone interact. energy: -0.150 local terms energy: -191.861275 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -553.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335846 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -157.799 Base-Backbone interact. energy: -1.987 local terms energy: -195.474341 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -53.633 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: 141 Temperature: 1.000000 Total energy: -518.990993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.990993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990993 (E_RNA) where: Base-Base interactions energy: -342.046 where: short stacking energy: -146.654 Base-Backbone interact. energy: -1.600 local terms energy: -175.344650 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -477.405760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.405760 (E_RNA) where: Base-Base interactions energy: -317.956 where: short stacking energy: -124.503 Base-Backbone interact. energy: 0.281 local terms energy: -159.731068 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -466.199119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.199119 (E_RNA) where: Base-Base interactions energy: -284.116 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.165 local terms energy: -181.918360 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -395.794588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.794588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794588 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.612 local terms energy: -148.277663 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -288.437114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.437114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.437114 (E_RNA) where: Base-Base interactions energy: -162.469 where: short stacking energy: -80.080 Base-Backbone interact. energy: 0.419 local terms energy: -126.387244 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -267.632447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.632447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.632447 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.081 local terms energy: -129.946832 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -156.756028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.756028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.756028 (E_RNA) where: Base-Base interactions energy: -62.645 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.850 local terms energy: -93.260854 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -1.122 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -153.357875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.357875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.357875 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -43.349 Base-Backbone interact. energy: 0.549 local terms energy: -105.748603 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -558.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.466628 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.353 local terms energy: -196.607347 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -587.946276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946276 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.624 local terms energy: -201.646676 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -515.773704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773704 (E_RNA) where: Base-Base interactions energy: -338.899 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.775 local terms energy: -176.099508 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -470.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.857448 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -133.390 Base-Backbone interact. energy: 0.679 local terms energy: -165.549742 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -448.058135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.058135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.058135 (E_RNA) where: Base-Base interactions energy: -287.355 where: short stacking energy: -121.194 Base-Backbone interact. energy: 0.176 local terms energy: -160.878373 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -386.945029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.945029 (E_RNA) where: Base-Base interactions energy: -250.953 where: short stacking energy: -107.589 Base-Backbone interact. energy: 1.792 local terms energy: -137.784562 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -289.122590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.122590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.122590 (E_RNA) where: Base-Base interactions energy: -153.824 where: short stacking energy: -81.892 Base-Backbone interact. energy: -0.451 local terms energy: -134.846980 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -261.810428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.810428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810428 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.697 local terms energy: -114.236762 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -176.999955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.999955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.999955 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -46.548 Base-Backbone interact. energy: -0.416 local terms energy: -115.676548 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -166.161267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.161267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.161267 (E_RNA) where: Base-Base interactions energy: -55.125 where: short stacking energy: -43.506 Base-Backbone interact. energy: -0.248 local terms energy: -110.788132 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -551.242909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242909 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.710 local terms energy: -184.791773 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -22.378 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -586.179750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179750 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.823 local terms energy: -201.024619 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -532.487884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487884 (E_RNA) where: Base-Base interactions energy: -346.939 where: short stacking energy: -141.587 Base-Backbone interact. energy: -0.622 local terms energy: -184.926416 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -46.820 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -474.319883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.319883 (E_RNA) where: Base-Base interactions energy: -304.151 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.223 local terms energy: -169.945844 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -44.771 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -464.877539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877539 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.271 local terms energy: -160.273360 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -37.609 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -409.013089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.013089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013089 (E_RNA) where: Base-Base interactions energy: -249.737 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.417 local terms energy: -158.858932 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -306.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.272017 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -82.932 Base-Backbone interact. energy: -0.368 local terms energy: -143.822993 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -21.027 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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -260.568465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.568465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.568465 (E_RNA) where: Base-Base interactions energy: -131.450 where: short stacking energy: -68.770 Base-Backbone interact. energy: 0.554 local terms energy: -129.672318 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -166.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.761099 (E_RNA) where: Base-Base interactions energy: -60.700 where: short stacking energy: -34.905 Base-Backbone interact. energy: 2.547 local terms energy: -108.608850 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: 14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -157.215159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.215159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.215159 (E_RNA) where: Base-Base interactions energy: -47.881 where: short stacking energy: -46.306 Base-Backbone interact. energy: 1.258 local terms energy: -110.592247 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: 1.582 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -618.065795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.065795 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -184.916 Base-Backbone interact. energy: -0.808 local terms energy: -223.513605 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -65.678 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -543.247728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.247728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247728 (E_RNA) where: Base-Base interactions energy: -357.085 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.466 local terms energy: -185.697285 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -53.274 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -521.778756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.778756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778756 (E_RNA) where: Base-Base interactions energy: -343.847 where: short stacking energy: -137.661 Base-Backbone interact. energy: -1.153 local terms energy: -176.778371 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -461.293985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.293985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293985 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -123.673 Base-Backbone interact. energy: 0.508 local terms energy: -175.755711 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -41.434 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -476.222251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.222251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.222251 (E_RNA) where: Base-Base interactions energy: -320.616 where: short stacking energy: -125.124 Base-Backbone interact. energy: -0.288 local terms energy: -155.319115 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -385.161346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.161346 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -114.447 Base-Backbone interact. energy: 2.188 local terms energy: -153.426146 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -28.261 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -268.917327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.917327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.917327 (E_RNA) where: Base-Base interactions energy: -135.658 where: short stacking energy: -72.201 Base-Backbone interact. energy: 2.424 local terms energy: -135.683278 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -298.336592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.336592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.336592 (E_RNA) where: Base-Base interactions energy: -169.514 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.906 local terms energy: -127.916771 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -13.744 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: 144 Temperature: 1.300000 Total energy: -160.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.143546 (E_RNA) where: Base-Base interactions energy: -47.457 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.635 local terms energy: -112.051412 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -152.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.745204 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -32.632 Base-Backbone interact. energy: 2.254 local terms energy: -106.318411 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.217536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.217536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.217536 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -181.710 Base-Backbone interact. energy: -0.008 local terms energy: -205.487662 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -62.662 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -551.134127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134127 (E_RNA) where: Base-Base interactions energy: -358.128 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.221 local terms energy: -192.785846 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.899 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -530.306661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306661 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -140.357 Base-Backbone interact. energy: -2.024 local terms energy: -177.533005 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -484.276039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.276039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276039 (E_RNA) where: Base-Base interactions energy: -315.142 where: short stacking energy: -142.051 Base-Backbone interact. energy: -1.484 local terms energy: -167.650173 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -41.947 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -461.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444835 (E_RNA) where: Base-Base interactions energy: -299.317 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.207 local terms energy: -161.920003 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -38.388 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: 145 Temperature: 1.150000 Total energy: -392.766319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.766319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.766319 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.409 local terms energy: -150.109821 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -27.073 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: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -365.002093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.002093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.002093 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.418 local terms energy: -139.495540 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -278.553557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.553557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.553557 (E_RNA) where: Base-Base interactions energy: -157.624 where: short stacking energy: -72.466 Base-Backbone interact. energy: -3.013 local terms energy: -117.916551 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -24.120 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -172.586816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.586816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.586816 (E_RNA) where: Base-Base interactions energy: -68.275 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.991 local terms energy: -103.321330 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: 6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -167.876274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.876274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.876274 (E_RNA) where: Base-Base interactions energy: -49.995 where: short stacking energy: -44.483 Base-Backbone interact. energy: -1.025 local terms energy: -116.856320 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -15.203 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -589.934484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934484 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.635 local terms energy: -208.116416 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -564.935681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.935681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.935681 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -156.131 Base-Backbone interact. energy: -1.024 local terms energy: -202.933698 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -498.187357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.187357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.187357 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.119 local terms energy: -183.942044 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -477.183343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.183343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183343 (E_RNA) where: Base-Base interactions energy: -312.639 where: short stacking energy: -128.724 Base-Backbone interact. energy: -0.455 local terms energy: -164.089182 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -31.746 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: 146 Temperature: 1.100000 Total energy: -479.377310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377310 (E_RNA) where: Base-Base interactions energy: -299.104 where: short stacking energy: -136.740 Base-Backbone interact. energy: -1.448 local terms energy: -178.825881 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -401.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.674010 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -101.799 Base-Backbone interact. energy: 0.442 local terms energy: -159.799700 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -359.027359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027359 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.440 local terms energy: -137.506073 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -26.457 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -269.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.918966 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -74.076 Base-Backbone interact. energy: -2.382 local terms energy: -126.021895 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -144.330587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.330587 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -36.763 Base-Backbone interact. energy: 0.839 local terms energy: -106.355180 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: 1.380 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -170.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.503727 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -52.837 Base-Backbone interact. energy: 3.224 local terms energy: -109.242513 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: 4.617 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -588.876214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876214 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.159 local terms energy: -214.892134 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -571.410424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410424 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -171.679 Base-Backbone interact. energy: 0.546 local terms energy: -199.930126 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -490.452226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.452226 (E_RNA) where: Base-Base interactions energy: -313.481 where: short stacking energy: -138.410 Base-Backbone interact. energy: -1.121 local terms energy: -175.850219 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.032 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -497.166665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.166665 (E_RNA) where: Base-Base interactions energy: -322.196 where: short stacking energy: -138.136 Base-Backbone interact. energy: 0.616 local terms energy: -175.586308 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -43.729 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: 147 Temperature: 1.100000 Total energy: -476.740429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.740429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740429 (E_RNA) where: Base-Base interactions energy: -309.019 where: short stacking energy: -137.728 Base-Backbone interact. energy: 1.014 local terms energy: -168.735416 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -388.625700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.625700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625700 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -119.452 Base-Backbone interact. energy: 0.589 local terms energy: -141.792079 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -28.428 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: 147 Temperature: 1.200000 Total energy: -366.286203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.286203 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -109.611 Base-Backbone interact. energy: 1.349 local terms energy: -145.307147 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -267.288794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.288794 (E_RNA) where: Base-Base interactions energy: -143.577 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.678 local terms energy: -123.033277 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -176.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.802106 (E_RNA) where: Base-Base interactions energy: -52.509 where: short stacking energy: -46.920 Base-Backbone interact. energy: 1.273 local terms energy: -125.566174 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -152.363726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363726 (E_RNA) where: Base-Base interactions energy: -48.877 where: short stacking energy: -28.797 Base-Backbone interact. energy: -1.022 local terms energy: -102.464953 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: 3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -574.497180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497180 (E_RNA) where: Base-Base interactions energy: -375.176 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.677 local terms energy: -198.643927 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -594.887472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887472 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -182.008 Base-Backbone interact. energy: -0.458 local terms energy: -210.786361 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -510.027889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027889 (E_RNA) where: Base-Base interactions energy: -323.451 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.407 local terms energy: -186.170143 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.200 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -485.390512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.390512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.390512 (E_RNA) where: Base-Base interactions energy: -310.807 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.360 local terms energy: -174.223637 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.184 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: 148 Temperature: 1.100000 Total energy: -447.945651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.945651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.945651 (E_RNA) where: Base-Base interactions energy: -289.497 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.648 local terms energy: -157.800211 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -396.340053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.340053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.340053 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -102.747 Base-Backbone interact. energy: 0.901 local terms energy: -158.366889 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -27.507 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -369.636920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636920 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -105.346 Base-Backbone interact. energy: -1.889 local terms energy: -134.726803 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -23.893 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -171.143212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.143212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143212 (E_RNA) where: Base-Base interactions energy: -51.392 where: short stacking energy: -46.858 Base-Backbone interact. energy: 1.799 local terms energy: -121.550742 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -224.126307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.126307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126307 (E_RNA) where: Base-Base interactions energy: -106.996 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.463 local terms energy: -116.667822 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -159.598246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.598246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.598246 (E_RNA) where: Base-Base interactions energy: -60.506 where: short stacking energy: -46.955 Base-Backbone interact. energy: 6.542 local terms energy: -105.634866 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: 4.062 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -580.686879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686879 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.634 local terms energy: -207.782116 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -576.456969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456969 (E_RNA) where: Base-Base interactions energy: -382.742 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.123 local terms energy: -193.592581 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -503.163874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163874 (E_RNA) where: Base-Base interactions energy: -328.509 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.725 local terms energy: -173.929624 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -482.653137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.653137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.653137 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -133.914 Base-Backbone interact. energy: 2.503 local terms energy: -175.438617 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -45.194 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -425.586303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.586303 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -125.442 Base-Backbone interact. energy: 0.514 local terms energy: -172.066803 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -411.827935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.827935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827935 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -100.270 Base-Backbone interact. energy: -3.591 local terms energy: -142.656432 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -372.502885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.502885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.502885 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -98.398 Base-Backbone interact. energy: 3.295 local terms energy: -156.831806 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -190.934447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.934447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.934447 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.804 local terms energy: -128.618132 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -166.125893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.125893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.125893 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -45.632 Base-Backbone interact. energy: -0.433 local terms energy: -117.032448 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -151.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.995884 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -46.805 Base-Backbone interact. energy: 0.001 local terms energy: -92.386286 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -584.735530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735530 (E_RNA) where: Base-Base interactions energy: -387.997 where: short stacking energy: -169.745 Base-Backbone interact. energy: 0.667 local terms energy: -197.405787 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -589.163270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163270 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -179.825 Base-Backbone interact. energy: -0.009 local terms energy: -200.027570 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -508.229550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.229550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.229550 (E_RNA) where: Base-Base interactions energy: -311.165 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.333 local terms energy: -196.732399 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.187 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: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -487.173005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.173005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.173005 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -141.942 Base-Backbone interact. energy: 4.022 local terms energy: -173.237150 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -444.633141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.633141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.633141 (E_RNA) where: Base-Base interactions energy: -276.492 where: short stacking energy: -133.274 Base-Backbone interact. energy: 0.131 local terms energy: -168.272353 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.859 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -410.926408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.926408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.926408 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -113.459 Base-Backbone interact. energy: -1.299 local terms energy: -151.292229 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -372.932743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.932743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.932743 (E_RNA) where: Base-Base interactions energy: -233.202 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.884 local terms energy: -138.847577 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -182.411724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.411724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.411724 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.556 local terms energy: -118.325223 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -163.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.914528 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -52.737 Base-Backbone interact. energy: 2.646 local terms energy: -104.102036 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: 3.628 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -137.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.092869 (E_RNA) where: Base-Base interactions energy: -36.175 where: short stacking energy: -23.294 Base-Backbone interact. energy: -0.231 local terms energy: -100.686672 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: 5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -583.699765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699765 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -161.462 Base-Backbone interact. energy: 0.094 local terms energy: -199.166821 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.990 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: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.105685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.105685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105685 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.755 local terms energy: -205.420352 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -62.723 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: 151 Temperature: 1.000000 Total energy: -512.413119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.413119 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.077 local terms energy: -180.520364 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -49.095 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: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -451.185767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.185767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.185767 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.308 local terms energy: -178.467997 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -467.136659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.136659 (E_RNA) where: Base-Base interactions energy: -293.163 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.327 local terms energy: -173.646095 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -44.693 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -400.733374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.733374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.733374 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -103.292 Base-Backbone interact. energy: 1.023 local terms energy: -140.699183 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -28.531 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -373.913383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.913383 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.418 local terms energy: -147.791096 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -176.442405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.442405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.442405 (E_RNA) where: Base-Base interactions energy: -57.223 where: short stacking energy: -55.219 Base-Backbone interact. energy: -1.075 local terms energy: -118.144268 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -177.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.762637 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -59.570 Base-Backbone interact. energy: 0.409 local terms energy: -107.170033 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -156.754469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.754469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.754469 (E_RNA) where: Base-Base interactions energy: -58.696 where: short stacking energy: -32.455 Base-Backbone interact. energy: 0.746 local terms energy: -98.804206 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -603.879670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879670 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -178.791 Base-Backbone interact. energy: 0.631 local terms energy: -211.876011 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -571.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898550 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.384 local terms energy: -194.427704 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -56.300 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -512.317845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317845 (E_RNA) where: Base-Base interactions energy: -334.092 where: short stacking energy: -139.549 Base-Backbone interact. energy: -0.248 local terms energy: -177.977813 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -471.131693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.131693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.131693 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.181 local terms energy: -167.367058 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -31.990 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -409.034934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.034934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.034934 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -118.822 Base-Backbone interact. energy: 0.740 local terms energy: -138.964637 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -25.769 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -464.534572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534572 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -134.139 Base-Backbone interact. energy: -0.365 local terms energy: -161.901355 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -359.758643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.758643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.758643 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -92.995 Base-Backbone interact. energy: 1.747 local terms energy: -141.269927 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -168.007615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.007615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.007615 (E_RNA) where: Base-Base interactions energy: -53.376 where: short stacking energy: -50.298 Base-Backbone interact. energy: 0.058 local terms energy: -114.689140 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: 0.338 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -166.001097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.001097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.001097 (E_RNA) where: Base-Base interactions energy: -52.946 where: short stacking energy: -46.856 Base-Backbone interact. energy: -0.124 local terms energy: -112.931655 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.446 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -150.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.226700 (E_RNA) where: Base-Base interactions energy: -36.800 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.889 local terms energy: -112.537633 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -592.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560151 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.203 local terms energy: -201.798537 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -59.103 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -564.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.472805 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -163.136 Base-Backbone interact. energy: -1.419 local terms energy: -200.129741 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -488.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304943 (E_RNA) where: Base-Base interactions energy: -316.712 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.733 local terms energy: -170.859419 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -462.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.758075 (E_RNA) where: Base-Base interactions energy: -298.528 where: short stacking energy: -137.841 Base-Backbone interact. energy: -1.794 local terms energy: -162.436154 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -38.482 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -407.256959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.256959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.256959 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.237 local terms energy: -165.238973 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -447.353840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.353840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.353840 (E_RNA) where: Base-Base interactions energy: -290.777 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.379 local terms energy: -156.198067 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -387.526470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526470 (E_RNA) where: Base-Base interactions energy: -245.233 where: short stacking energy: -105.667 Base-Backbone interact. energy: -1.092 local terms energy: -141.201720 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -203.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.561391 (E_RNA) where: Base-Base interactions energy: -89.978 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.787 local terms energy: -112.796644 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -173.693209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.693209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.693209 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -39.672 Base-Backbone interact. energy: -0.866 local terms energy: -113.944255 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -150.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.557880 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.370 local terms energy: -97.585177 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -598.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818285 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -187.115 Base-Backbone interact. energy: -0.003 local terms energy: -207.599201 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -65.375 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -569.187527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.187527 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -158.812 Base-Backbone interact. energy: -1.132 local terms energy: -190.709213 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -472.331909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.331909 (E_RNA) where: Base-Base interactions energy: -306.606 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.131 local terms energy: -165.595143 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -495.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427906 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.343 local terms energy: -182.171352 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -426.157371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.157371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.157371 (E_RNA) where: Base-Base interactions energy: -295.217 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.642 local terms energy: -130.298422 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -389.785255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.785255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.785255 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.815 local terms energy: -149.621138 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -19.003 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -374.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922125 (E_RNA) where: Base-Base interactions energy: -224.662 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.548 local terms energy: -149.711942 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -167.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.028824 (E_RNA) where: Base-Base interactions energy: -62.208 where: short stacking energy: -50.982 Base-Backbone interact. energy: 1.625 local terms energy: -106.446045 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: 6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -164.082812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.082812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.082812 (E_RNA) where: Base-Base interactions energy: -59.242 where: short stacking energy: -58.367 Base-Backbone interact. energy: -0.905 local terms energy: -103.936094 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -170.789626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.789626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.789626 (E_RNA) where: Base-Base interactions energy: -53.103 where: short stacking energy: -50.478 Base-Backbone interact. energy: 0.354 local terms energy: -118.041167 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -591.045714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.045714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045714 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.651 local terms energy: -207.575739 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -583.710737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710737 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.679 local terms energy: -206.027890 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -58.053 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -477.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991066 (E_RNA) where: Base-Base interactions energy: -297.025 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.835 local terms energy: -180.131342 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -26.944 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: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -470.244339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.244339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244339 (E_RNA) where: Base-Base interactions energy: -297.472 where: short stacking energy: -118.833 Base-Backbone interact. energy: -1.459 local terms energy: -171.312674 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -402.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.615409 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.325 local terms energy: -144.872682 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -423.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.354422 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.411 local terms energy: -157.237615 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -384.716874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.716874 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.454 local terms energy: -139.001110 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -178.623307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623307 (E_RNA) where: Base-Base interactions energy: -52.715 where: short stacking energy: -44.656 Base-Backbone interact. energy: 0.397 local terms energy: -126.305611 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -164.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.778130 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.393 local terms energy: -111.057027 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -171.694225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694225 (E_RNA) where: Base-Base interactions energy: -51.860 where: short stacking energy: -36.183 Base-Backbone interact. energy: -1.073 local terms energy: -118.761866 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.223046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223046 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.355 local terms energy: -213.120065 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -578.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969764 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -166.745 Base-Backbone interact. energy: 1.483 local terms energy: -200.899106 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.984 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: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -489.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288586 (E_RNA) where: Base-Base interactions energy: -324.836 where: short stacking energy: -137.983 Base-Backbone interact. energy: -1.206 local terms energy: -163.247415 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.680 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -458.528471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528471 (E_RNA) where: Base-Base interactions energy: -287.742 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.674 local terms energy: -170.112441 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -30.057 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -460.699342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.699342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.699342 (E_RNA) where: Base-Base interactions energy: -308.822 where: short stacking energy: -119.485 Base-Backbone interact. energy: 2.318 local terms energy: -154.195410 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -401.803604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.803604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803604 (E_RNA) where: Base-Base interactions energy: -254.780 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.335 local terms energy: -146.688505 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -381.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391179 (E_RNA) where: Base-Base interactions energy: -238.748 where: short stacking energy: -97.732 Base-Backbone interact. energy: -2.384 local terms energy: -140.259347 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -169.704963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.704963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.704963 (E_RNA) where: Base-Base interactions energy: -65.156 where: short stacking energy: -50.075 Base-Backbone interact. energy: -0.795 local terms energy: -103.753474 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.167 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -163.775174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.775174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.775174 (E_RNA) where: Base-Base interactions energy: -59.328 where: short stacking energy: -46.086 Base-Backbone interact. energy: -0.598 local terms energy: -103.848590 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -153.895944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.895944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.895944 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -50.342 Base-Backbone interact. energy: 1.370 local terms energy: -103.078633 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -576.791182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791182 (E_RNA) where: Base-Base interactions energy: -375.402 where: short stacking energy: -178.013 Base-Backbone interact. energy: -0.802 local terms energy: -200.587791 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -561.763625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763625 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.231 local terms energy: -198.692782 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -57.469 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: 157 Temperature: 1.000000 Total energy: -494.189079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.189079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.189079 (E_RNA) where: Base-Base interactions energy: -319.118 where: short stacking energy: -130.194 Base-Backbone interact. energy: -0.360 local terms energy: -174.710847 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -26.823 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -464.615490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615490 (E_RNA) where: Base-Base interactions energy: -298.998 where: short stacking energy: -132.911 Base-Backbone interact. energy: 0.014 local terms energy: -165.631933 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -442.660910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.660910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.660910 (E_RNA) where: Base-Base interactions energy: -295.141 where: short stacking energy: -112.292 Base-Backbone interact. energy: 0.136 local terms energy: -147.655366 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -371.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.673981 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -99.389 Base-Backbone interact. energy: 0.491 local terms energy: -137.550088 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -377.284329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.284329 (E_RNA) where: Base-Base interactions energy: -218.328 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.425 local terms energy: -158.531681 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -173.144888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.144888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.144888 (E_RNA) where: Base-Base interactions energy: -59.835 where: short stacking energy: -47.151 Base-Backbone interact. energy: 0.414 local terms energy: -113.723059 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -171.153834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.153834 (E_RNA) where: Base-Base interactions energy: -61.498 where: short stacking energy: -55.286 Base-Backbone interact. energy: -0.756 local terms energy: -108.900482 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: 0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -156.819852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.819852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.819852 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -51.161 Base-Backbone interact. energy: 0.366 local terms energy: -91.692793 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: 3.360 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -585.580950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580950 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.214 local terms energy: -208.816151 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -567.013210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013210 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.979 local terms energy: -193.096894 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -57.642 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -496.005697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005697 (E_RNA) where: Base-Base interactions energy: -326.289 where: short stacking energy: -117.150 Base-Backbone interact. energy: 0.019 local terms energy: -169.736077 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -489.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370748 (E_RNA) where: Base-Base interactions energy: -317.229 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.958 local terms energy: -171.183602 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -444.889843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.889843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.889843 (E_RNA) where: Base-Base interactions energy: -289.282 where: short stacking energy: -110.389 Base-Backbone interact. energy: -1.682 local terms energy: -153.926298 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -379.403855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.403855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.403855 (E_RNA) where: Base-Base interactions energy: -233.405 where: short stacking energy: -110.698 Base-Backbone interact. energy: 1.014 local terms energy: -147.012682 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -25.345 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -364.874344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.874344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874344 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -101.136 Base-Backbone interact. energy: -0.710 local terms energy: -138.504326 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -23.902 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -190.941470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.941470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.941470 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.449 local terms energy: -118.109727 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -20.548 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: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -177.404989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.404989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.404989 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -43.222 Base-Backbone interact. energy: -1.401 local terms energy: -113.865677 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -11.809 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -144.488621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.488621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.488621 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -43.148 Base-Backbone interact. energy: 0.156 local terms energy: -97.008533 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -595.326956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.326956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326956 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -183.018 Base-Backbone interact. energy: -0.031 local terms energy: -204.251349 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -59.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -583.502457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.502457 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -166.981 Base-Backbone interact. energy: -1.960 local terms energy: -199.782524 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -515.892443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892443 (E_RNA) where: Base-Base interactions energy: -349.271 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.105 local terms energy: -166.516307 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -42.820 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -480.418085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418085 (E_RNA) where: Base-Base interactions energy: -306.321 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.631 local terms energy: -173.466071 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -451.050112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.050112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.050112 (E_RNA) where: Base-Base interactions energy: -294.185 where: short stacking energy: -128.754 Base-Backbone interact. energy: -1.030 local terms energy: -155.834811 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.197 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: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -377.900483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.900483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.900483 (E_RNA) where: Base-Base interactions energy: -233.800 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.188 local terms energy: -143.912588 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -357.649977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.649977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.649977 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.411 local terms energy: -125.808331 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -181.717945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.717945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.717945 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -56.336 Base-Backbone interact. energy: -1.300 local terms energy: -105.145612 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -171.071835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.071835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.071835 (E_RNA) where: Base-Base interactions energy: -58.569 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.653 local terms energy: -111.849617 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: 3.841 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -162.431503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.431503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.431503 (E_RNA) where: Base-Base interactions energy: -52.508 where: short stacking energy: -49.773 Base-Backbone interact. energy: -1.467 local terms energy: -108.456417 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.709999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709999 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -180.332 Base-Backbone interact. energy: 0.590 local terms energy: -208.885347 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -579.946395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946395 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -166.623 Base-Backbone interact. energy: -1.078 local terms energy: -199.602962 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -55.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -502.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023370 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.326 local terms energy: -181.772128 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -43.593 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -478.477133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477133 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.658 local terms energy: -163.814619 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -460.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945413 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.278 local terms energy: -164.699031 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -364.800348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800348 (E_RNA) where: Base-Base interactions energy: -226.433 where: short stacking energy: -109.701 Base-Backbone interact. energy: 0.842 local terms energy: -139.209694 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -23.855 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -384.799765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799765 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.151 local terms energy: -142.102435 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -28.142 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: 160 Temperature: 1.250000 Total energy: -234.250381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250381 (E_RNA) where: Base-Base interactions energy: -99.538 where: short stacking energy: -52.304 Base-Backbone interact. energy: -1.008 local terms energy: -133.704644 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -161.111107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.111107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.111107 (E_RNA) where: Base-Base interactions energy: -74.055 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.395 local terms energy: -86.661189 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: 7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -164.751618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.751618 (E_RNA) where: Base-Base interactions energy: -62.965 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.161 local terms energy: -101.625574 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.473713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.473713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473713 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.116 local terms energy: -204.154033 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -569.630818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630818 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.633 local terms energy: -187.648355 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -57.207 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: 161 Temperature: 1.000000 Total energy: -518.768197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.768197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.768197 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -144.327 Base-Backbone interact. energy: -1.416 local terms energy: -188.314086 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.506 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -473.026570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.026570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.026570 (E_RNA) where: Base-Base interactions energy: -312.332 where: short stacking energy: -121.960 Base-Backbone interact. energy: -1.090 local terms energy: -159.604742 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -31.706 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: 161 Temperature: 1.100000 Total energy: -460.717787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.717787 (E_RNA) where: Base-Base interactions energy: -309.770 where: short stacking energy: -125.932 Base-Backbone interact. energy: -2.247 local terms energy: -148.700801 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -33.769 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: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -396.959208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959208 (E_RNA) where: Base-Base interactions energy: -244.480 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.858 local terms energy: -151.621577 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -360.321657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.321657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.321657 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.409 local terms energy: -132.800913 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -228.948436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948436 (E_RNA) where: Base-Base interactions energy: -92.494 where: short stacking energy: -59.309 Base-Backbone interact. energy: 0.487 local terms energy: -136.940621 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -175.657187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.657187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.657187 (E_RNA) where: Base-Base interactions energy: -46.829 where: short stacking energy: -34.869 Base-Backbone interact. energy: 0.885 local terms energy: -129.712883 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -155.843447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.843447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.843447 (E_RNA) where: Base-Base interactions energy: -42.477 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.209 local terms energy: -113.157088 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: 9.777 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: 162 Temperature: 0.900000 Total energy: -577.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833508 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.607 local terms energy: -200.302015 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -588.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505341 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.260 local terms energy: -199.442823 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -62.269 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -502.363165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.363165 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.216 local terms energy: -179.289878 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -473.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652196 (E_RNA) where: Base-Base interactions energy: -317.431 where: short stacking energy: -132.064 Base-Backbone interact. energy: 0.696 local terms energy: -156.916949 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -426.059222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.059222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.059222 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.219 local terms energy: -169.170688 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -423.105123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.105123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.105123 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -121.694 Base-Backbone interact. energy: 0.205 local terms energy: -158.205854 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -365.611647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.611647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.611647 (E_RNA) where: Base-Base interactions energy: -208.924 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.289 local terms energy: -156.398516 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -211.085262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085262 (E_RNA) where: Base-Base interactions energy: -94.227 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.739 local terms energy: -116.118358 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -174.738741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738741 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -40.675 Base-Backbone interact. energy: -1.341 local terms energy: -107.595594 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -3.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -159.623515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.623515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.623515 (E_RNA) where: Base-Base interactions energy: -59.288 where: short stacking energy: -49.473 Base-Backbone interact. energy: 7.888 local terms energy: -108.223401 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -580.629271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.629271 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.829 local terms energy: -189.377752 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -590.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961747 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.012 local terms energy: -210.950481 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -496.772522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.772522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772522 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.222 local terms energy: -172.486059 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -46.901 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -482.951086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.951086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951086 (E_RNA) where: Base-Base interactions energy: -322.356 where: short stacking energy: -120.522 Base-Backbone interact. energy: 0.129 local terms energy: -160.723820 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -401.129201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.129201 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -110.090 Base-Backbone interact. energy: -1.539 local terms energy: -155.431093 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -449.020709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020709 (E_RNA) where: Base-Base interactions energy: -281.716 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.422 local terms energy: -166.882445 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -358.811244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.811244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.811244 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -89.344 Base-Backbone interact. energy: 0.382 local terms energy: -130.136787 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -182.005152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.005152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.005152 (E_RNA) where: Base-Base interactions energy: -61.247 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.706 local terms energy: -120.052754 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -199.730892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.730892 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.276 local terms energy: -137.107456 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -9.604 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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -144.738699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.738699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.738699 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.736 local terms energy: -98.844368 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: 9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.605031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.605031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.605031 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.555 local terms energy: -215.810417 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -61.309 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -570.700898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700898 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.592 local terms energy: -196.035589 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -488.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703160 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -122.980 Base-Backbone interact. energy: -1.989 local terms energy: -171.412617 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -472.373502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.373502 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -132.955 Base-Backbone interact. energy: -3.452 local terms energy: -170.354514 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -40.886 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -442.658980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.658980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.658980 (E_RNA) where: Base-Base interactions energy: -291.952 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.785 local terms energy: -149.922738 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -403.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.840328 (E_RNA) where: Base-Base interactions energy: -241.896 where: short stacking energy: -101.525 Base-Backbone interact. energy: -1.205 local terms energy: -160.739076 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -26.783 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -366.167091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.167091 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -90.244 Base-Backbone interact. energy: -1.023 local terms energy: -146.583205 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -17.606 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -204.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.937800 (E_RNA) where: Base-Base interactions energy: -91.396 where: short stacking energy: -54.241 Base-Backbone interact. energy: 1.483 local terms energy: -115.025231 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -195.190659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.190659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.190659 (E_RNA) where: Base-Base interactions energy: -87.034 where: short stacking energy: -62.394 Base-Backbone interact. energy: 2.979 local terms energy: -111.136019 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -153.438149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438149 (E_RNA) where: Base-Base interactions energy: -58.891 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.703 local terms energy: -93.844481 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: 9.166 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -592.460609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460609 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -183.102 Base-Backbone interact. energy: -0.399 local terms energy: -206.164167 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -67.501 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -564.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056062 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.192 local terms energy: -182.772988 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -477.555363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.555363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.555363 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -129.558 Base-Backbone interact. energy: -0.572 local terms energy: -164.133865 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -496.436141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.436141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436141 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.379 local terms energy: -173.400981 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -44.770 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: 165 Temperature: 1.100000 Total energy: -478.292698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.292698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.292698 (E_RNA) where: Base-Base interactions energy: -310.865 where: short stacking energy: -129.667 Base-Backbone interact. energy: -0.578 local terms energy: -166.849841 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -389.245121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.245121 (E_RNA) where: Base-Base interactions energy: -231.324 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.654 local terms energy: -157.266301 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -397.442244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.442244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.442244 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -104.234 Base-Backbone interact. energy: 0.032 local terms energy: -150.216120 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -28.433 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -163.481589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.481589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.481589 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.293 local terms energy: -115.369657 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -200.450304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.450304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.450304 (E_RNA) where: Base-Base interactions energy: -94.682 where: short stacking energy: -58.902 Base-Backbone interact. energy: -1.446 local terms energy: -104.322698 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -14.830 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: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -162.179937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.179937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.179937 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.848 local terms energy: -111.291562 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -594.357170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357170 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -180.903 Base-Backbone interact. energy: -0.342 local terms energy: -201.134700 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -547.775039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775039 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -150.757 Base-Backbone interact. energy: 0.926 local terms energy: -179.918191 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -506.082400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082400 (E_RNA) where: Base-Base interactions energy: -327.983 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.152 local terms energy: -177.947460 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -473.134070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.134070 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -117.699 Base-Backbone interact. energy: 1.598 local terms energy: -171.557081 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -34.729 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: 166 Temperature: 1.100000 Total energy: -484.010850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010850 (E_RNA) where: Base-Base interactions energy: -319.624 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.509 local terms energy: -163.877838 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -379.830886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830886 (E_RNA) where: Base-Base interactions energy: -246.839 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.279 local terms energy: -132.712582 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -19.712 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -382.270949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270949 (E_RNA) where: Base-Base interactions energy: -236.155 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.362 local terms energy: -145.754029 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -26.238 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -184.156511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.156511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.156511 (E_RNA) where: Base-Base interactions energy: -69.828 where: short stacking energy: -61.057 Base-Backbone interact. energy: 1.116 local terms energy: -115.444504 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -182.061367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.061367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.061367 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -36.222 Base-Backbone interact. energy: 0.300 local terms energy: -111.613942 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -187.418603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.418603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.418603 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -43.569 Base-Backbone interact. energy: -0.810 local terms energy: -102.732713 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -1.051 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.476598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.476598 (E_RNA) where: Base-Base interactions energy: -393.201 where: short stacking energy: -184.736 Base-Backbone interact. energy: -0.647 local terms energy: -207.628853 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -64.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -546.111730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.111730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111730 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -156.109 Base-Backbone interact. energy: -1.392 local terms energy: -178.050237 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -47.297 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: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -525.508944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508944 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.627 local terms energy: -197.734318 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -533.140393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.140393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140393 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.746 local terms energy: -174.198597 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -44.267 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -457.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991139 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -114.913 Base-Backbone interact. energy: 0.416 local terms energy: -163.786447 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -404.583190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.583190 (E_RNA) where: Base-Base interactions energy: -253.978 where: short stacking energy: -110.097 Base-Backbone interact. energy: 0.451 local terms energy: -151.056071 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -355.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.664963 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.209 local terms energy: -156.158649 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -190.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.942995 (E_RNA) where: Base-Base interactions energy: -90.929 where: short stacking energy: -51.901 Base-Backbone interact. energy: 0.190 local terms energy: -100.203927 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: 3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -166.221403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.221403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.221403 (E_RNA) where: Base-Base interactions energy: -68.139 where: short stacking energy: -39.394 Base-Backbone interact. energy: -0.252 local terms energy: -97.830065 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -210.910828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.910828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.910828 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.147 local terms energy: -97.445755 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: 5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.245664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.245664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245664 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -182.760 Base-Backbone interact. energy: -0.008 local terms energy: -221.266118 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -64.357 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -562.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.202721 (E_RNA) where: Base-Base interactions energy: -380.030 where: short stacking energy: -141.203 Base-Backbone interact. energy: 1.308 local terms energy: -183.480442 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -544.391673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391673 (E_RNA) where: Base-Base interactions energy: -354.828 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.641 local terms energy: -188.922475 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -29.324 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: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -485.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874597 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -143.222 Base-Backbone interact. energy: 0.568 local terms energy: -182.970414 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -47.624 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -467.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.775674 (E_RNA) where: Base-Base interactions energy: -319.961 where: short stacking energy: -116.499 Base-Backbone interact. energy: -1.900 local terms energy: -145.913866 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -406.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.441639 (E_RNA) where: Base-Base interactions energy: -267.286 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.977 local terms energy: -138.177779 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -366.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.581368 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.103 local terms energy: -140.672763 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -181.651633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.651633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.651633 (E_RNA) where: Base-Base interactions energy: -64.115 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.816 local terms energy: -116.721049 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -157.395387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.395387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.395387 (E_RNA) where: Base-Base interactions energy: -54.814 where: short stacking energy: -53.791 Base-Backbone interact. energy: -1.154 local terms energy: -101.427844 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -160.157263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.157263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.157263 (E_RNA) where: Base-Base interactions energy: -52.137 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.470 local terms energy: -107.551188 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.702 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573414 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -188.252 Base-Backbone interact. energy: -0.031 local terms energy: -203.272105 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -62.753 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -552.172004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172004 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.315 local terms energy: -183.661562 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -553.019566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019566 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -152.889 Base-Backbone interact. energy: -1.339 local terms energy: -191.158933 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -466.948068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948068 (E_RNA) where: Base-Base interactions energy: -321.175 where: short stacking energy: -125.761 Base-Backbone interact. energy: 0.650 local terms energy: -146.423283 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -500.247656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.247656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.247656 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.440 local terms energy: -182.132723 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -387.350003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350003 (E_RNA) where: Base-Base interactions energy: -234.159 where: short stacking energy: -89.668 Base-Backbone interact. energy: -0.574 local terms energy: -152.616897 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -386.942234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.942234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.942234 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.647 local terms energy: -151.289742 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.613 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -177.701199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.701199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.701199 (E_RNA) where: Base-Base interactions energy: -61.852 where: short stacking energy: -46.144 Base-Backbone interact. energy: -3.768 local terms energy: -112.081003 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.682 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -183.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.410913 (E_RNA) where: Base-Base interactions energy: -82.457 where: short stacking energy: -70.336 Base-Backbone interact. energy: 0.623 local terms energy: -101.576541 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -23.844 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -142.131103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131103 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -38.720 Base-Backbone interact. energy: 1.736 local terms energy: -90.828579 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -596.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397751 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.359 local terms energy: -206.973015 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -570.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706973 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.290 local terms energy: -199.019932 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -538.938949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.938949 (E_RNA) where: Base-Base interactions energy: -349.521 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.179 local terms energy: -189.239187 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -481.600472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.600472 (E_RNA) where: Base-Base interactions energy: -316.099 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.430 local terms energy: -165.071386 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -37.650 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -497.170203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170203 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -128.675 Base-Backbone interact. energy: -1.615 local terms energy: -159.876562 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -401.455591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.455591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.455591 (E_RNA) where: Base-Base interactions energy: -244.930 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.311 local terms energy: -156.214159 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -32.514 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -379.295649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295649 (E_RNA) where: Base-Base interactions energy: -245.793 where: short stacking energy: -109.474 Base-Backbone interact. energy: -0.950 local terms energy: -132.552292 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -180.370494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.370494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.370494 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.368 local terms energy: -114.067377 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -165.415707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.415707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.415707 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -40.294 Base-Backbone interact. energy: 0.667 local terms energy: -106.969036 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -162.755884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.755884 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.221 local terms energy: -105.538787 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -597.710071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.710071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.710071 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.047 local terms energy: -207.069359 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -59.742 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -547.985489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985489 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.988 local terms energy: -183.552550 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.841 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -538.714851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714851 (E_RNA) where: Base-Base interactions energy: -351.165 where: short stacking energy: -141.855 Base-Backbone interact. energy: -1.262 local terms energy: -186.288310 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -514.598478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.598478 (E_RNA) where: Base-Base interactions energy: -341.900 where: short stacking energy: -134.518 Base-Backbone interact. energy: 0.280 local terms energy: -172.978234 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -36.770 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -462.802532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.802532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802532 (E_RNA) where: Base-Base interactions energy: -297.233 where: short stacking energy: -115.182 Base-Backbone interact. energy: -1.245 local terms energy: -164.324814 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -397.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.251552 (E_RNA) where: Base-Base interactions energy: -237.755 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.858 local terms energy: -158.638080 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -26.915 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -415.426965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.426965 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.679 local terms energy: -151.562363 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -189.499304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.499304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.499304 (E_RNA) where: Base-Base interactions energy: -78.464 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.601 local terms energy: -110.434011 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -177.580930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.580930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.580930 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -39.454 Base-Backbone interact. energy: -0.337 local terms energy: -107.939353 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -20.817 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -150.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.356346 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -37.739 Base-Backbone interact. energy: 0.419 local terms energy: -104.378317 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -606.343138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343138 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.587 local terms energy: -210.151425 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -557.301451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301451 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -158.263 Base-Backbone interact. energy: 0.238 local terms energy: -190.421123 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -514.278296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.278296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278296 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -129.533 Base-Backbone interact. energy: -0.231 local terms energy: -175.318189 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -514.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524850 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.837 local terms energy: -179.238785 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -463.157959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.157959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.157959 (E_RNA) where: Base-Base interactions energy: -306.684 where: short stacking energy: -120.961 Base-Backbone interact. energy: -1.429 local terms energy: -155.045228 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -29.280 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -405.119630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.119630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.119630 (E_RNA) where: Base-Base interactions energy: -256.599 where: short stacking energy: -114.772 Base-Backbone interact. energy: 0.466 local terms energy: -148.985927 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -380.847774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.847774 (E_RNA) where: Base-Base interactions energy: -242.701 where: short stacking energy: -102.304 Base-Backbone interact. energy: -1.649 local terms energy: -136.497083 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -172.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.284632 (E_RNA) where: Base-Base interactions energy: -71.084 where: short stacking energy: -46.924 Base-Backbone interact. energy: -1.005 local terms energy: -100.195994 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -11.076 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -168.321389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.321389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.321389 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.782 local terms energy: -113.076440 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: 3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -151.951365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.951365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.951365 (E_RNA) where: Base-Base interactions energy: -48.297 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.673 local terms energy: -102.981048 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: 12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -600.445434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445434 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.012 local terms energy: -207.060663 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -514.305300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.305300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.305300 (E_RNA) where: Base-Base interactions energy: -334.425 where: short stacking energy: -135.861 Base-Backbone interact. energy: 0.252 local terms energy: -180.132409 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -544.430915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.430915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430915 (E_RNA) where: Base-Base interactions energy: -349.926 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.190 local terms energy: -194.314696 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -22.825 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -505.156183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156183 (E_RNA) where: Base-Base interactions energy: -320.431 where: short stacking energy: -134.997 Base-Backbone interact. energy: 1.303 local terms energy: -186.028026 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -452.907798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.907798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.907798 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.701 local terms energy: -154.916273 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -401.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.052700 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -106.366 Base-Backbone interact. energy: 0.324 local terms energy: -150.959095 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -390.821929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.821929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.821929 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -112.987 Base-Backbone interact. energy: 1.298 local terms energy: -144.669960 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -29.452 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: 173 Temperature: 1.250000 Total energy: -172.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.267208 (E_RNA) where: Base-Base interactions energy: -62.567 where: short stacking energy: -50.075 Base-Backbone interact. energy: 0.648 local terms energy: -110.348858 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: 2.209 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -172.729013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729013 (E_RNA) where: Base-Base interactions energy: -49.738 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.104 local terms energy: -122.886793 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -1.472 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -151.967424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.967424 (E_RNA) where: Base-Base interactions energy: -51.693 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.405 local terms energy: -99.869610 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881347 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.008 local terms energy: -212.294412 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -66.813 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -538.592241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.592241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592241 (E_RNA) where: Base-Base interactions energy: -357.798 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.076 local terms energy: -180.718404 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.670 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: 174 Temperature: 1.000000 Total energy: -550.193315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193315 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.251 local terms energy: -195.157557 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -26.757 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -484.268270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.268270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268270 (E_RNA) where: Base-Base interactions energy: -314.362 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.153 local terms energy: -169.753702 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -38.746 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: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -465.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.924026 (E_RNA) where: Base-Base interactions energy: -293.595 where: short stacking energy: -116.071 Base-Backbone interact. energy: 2.377 local terms energy: -174.705714 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -375.123638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.123638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.123638 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.533 local terms energy: -148.715291 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -25.545 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -356.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860903 (E_RNA) where: Base-Base interactions energy: -220.287 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.647 local terms energy: -135.927665 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -24.291 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -175.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.504514 (E_RNA) where: Base-Base interactions energy: -59.703 where: short stacking energy: -56.922 Base-Backbone interact. energy: -1.340 local terms energy: -114.461591 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -163.144559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.144559 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.684 local terms energy: -113.642256 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -154.937827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.937827 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.082 local terms energy: -107.747611 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -613.153237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.153237 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -182.335 Base-Backbone interact. energy: 0.029 local terms energy: -216.131547 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -522.329612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.329612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329612 (E_RNA) where: Base-Base interactions energy: -337.625 where: short stacking energy: -151.109 Base-Backbone interact. energy: 0.574 local terms energy: -185.278409 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -46.534 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: 175 Temperature: 1.000000 Total energy: -551.220628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.220628 (E_RNA) where: Base-Base interactions energy: -353.024 where: short stacking energy: -157.422 Base-Backbone interact. energy: -1.530 local terms energy: -196.666664 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -465.424408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.424408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.424408 (E_RNA) where: Base-Base interactions energy: -317.693 where: short stacking energy: -134.041 Base-Backbone interact. energy: -1.134 local terms energy: -146.597563 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -34.539 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: 175 Temperature: 1.100000 Total energy: -475.886708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.886708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.886708 (E_RNA) where: Base-Base interactions energy: -308.593 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.451 local terms energy: -167.744757 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -417.679892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.679892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.679892 (E_RNA) where: Base-Base interactions energy: -278.849 where: short stacking energy: -110.267 Base-Backbone interact. energy: 1.406 local terms energy: -140.236310 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.818 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -315.874584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874584 (E_RNA) where: Base-Base interactions energy: -181.458 where: short stacking energy: -82.353 Base-Backbone interact. energy: 0.333 local terms energy: -134.749606 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -165.614317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.614317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.614317 (E_RNA) where: Base-Base interactions energy: -54.099 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.260 local terms energy: -111.255185 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -172.401661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.401661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.401661 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -40.219 Base-Backbone interact. energy: -1.046 local terms energy: -118.233646 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -151.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.547140 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -41.152 Base-Backbone interact. energy: -0.491 local terms energy: -100.808153 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -579.593147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593147 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.303 local terms energy: -212.937274 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -531.676089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.676089 (E_RNA) where: Base-Base interactions energy: -348.678 where: short stacking energy: -143.808 Base-Backbone interact. energy: -1.556 local terms energy: -181.442402 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -535.923111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923111 (E_RNA) where: Base-Base interactions energy: -354.605 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.589 local terms energy: -180.728737 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -485.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742591 (E_RNA) where: Base-Base interactions energy: -311.466 where: short stacking energy: -127.767 Base-Backbone interact. energy: 0.085 local terms energy: -174.361352 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -453.346974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.346974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346974 (E_RNA) where: Base-Base interactions energy: -287.870 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.060 local terms energy: -165.417660 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -380.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958421 (E_RNA) where: Base-Base interactions energy: -241.442 where: short stacking energy: -104.193 Base-Backbone interact. energy: -0.117 local terms energy: -139.399156 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -209.727466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.727466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.727466 (E_RNA) where: Base-Base interactions energy: -87.532 where: short stacking energy: -48.540 Base-Backbone interact. energy: -0.421 local terms energy: -121.773958 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: 0.058 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: 176 Temperature: 1.250000 Total energy: -289.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225187 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -78.190 Base-Backbone interact. energy: -0.614 local terms energy: -133.530225 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -172.068138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.068138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.068138 (E_RNA) where: Base-Base interactions energy: -56.265 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.525 local terms energy: -115.278040 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -6.039 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: 176 Temperature: 1.350000 Total energy: -156.100476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.100476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.100476 (E_RNA) where: Base-Base interactions energy: -57.595 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.935 local terms energy: -97.570538 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: 6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -588.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110458 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.043 local terms energy: -204.363749 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -570.648399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648399 (E_RNA) where: Base-Base interactions energy: -363.856 where: short stacking energy: -161.253 Base-Backbone interact. energy: -1.279 local terms energy: -205.512609 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -517.377115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377115 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -136.961 Base-Backbone interact. energy: 0.171 local terms energy: -174.661786 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -471.325495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.325495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.325495 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.443 local terms energy: -165.105548 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -483.718545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.718545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.718545 (E_RNA) where: Base-Base interactions energy: -303.334 where: short stacking energy: -133.782 Base-Backbone interact. energy: 0.436 local terms energy: -180.820325 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -383.507301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.507301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507301 (E_RNA) where: Base-Base interactions energy: -238.276 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.442 local terms energy: -144.789910 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -20.491 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -258.471869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.471869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.471869 (E_RNA) where: Base-Base interactions energy: -127.748 where: short stacking energy: -73.840 Base-Backbone interact. energy: -1.068 local terms energy: -129.655589 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -177.964804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.964804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.964804 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.865 local terms energy: -123.984255 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -260.525958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.525958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.525958 (E_RNA) where: Base-Base interactions energy: -145.871 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.547 local terms energy: -114.107910 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -14.122 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -166.699567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.699567 (E_RNA) where: Base-Base interactions energy: -56.796 where: short stacking energy: -56.796 Base-Backbone interact. energy: -0.250 local terms energy: -109.653360 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -596.632439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.632439 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.392 local terms energy: -211.446591 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -563.684920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684920 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.245 local terms energy: -188.521044 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -54.652 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -513.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.374947 (E_RNA) where: Base-Base interactions energy: -323.717 where: short stacking energy: -147.819 Base-Backbone interact. energy: -3.206 local terms energy: -186.451380 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -24.360 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -490.389539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.389539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389539 (E_RNA) where: Base-Base interactions energy: -311.421 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.287 local terms energy: -178.681776 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -38.783 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: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -470.963239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.963239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.963239 (E_RNA) where: Base-Base interactions energy: -303.102 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.107 local terms energy: -167.754248 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -403.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.377930 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -105.780 Base-Backbone interact. energy: -0.678 local terms energy: -144.909794 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -223.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.953058 (E_RNA) where: Base-Base interactions energy: -101.029 where: short stacking energy: -49.373 Base-Backbone interact. energy: -0.812 local terms energy: -122.111622 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.656 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -184.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.765099 (E_RNA) where: Base-Base interactions energy: -75.910 where: short stacking energy: -46.917 Base-Backbone interact. energy: 0.731 local terms energy: -109.585733 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.130 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: 178 Temperature: 1.300000 Total energy: -249.228058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.228058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.228058 (E_RNA) where: Base-Base interactions energy: -123.291 where: short stacking energy: -51.588 Base-Backbone interact. energy: -2.281 local terms energy: -123.655617 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -146.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.877615 (E_RNA) where: Base-Base interactions energy: -42.932 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.451 local terms energy: -103.495220 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -600.020383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020383 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -176.055 Base-Backbone interact. energy: 0.102 local terms energy: -213.441598 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -32.398 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -555.175545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.175545 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -159.687 Base-Backbone interact. energy: 1.084 local terms energy: -195.173001 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -515.485864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.485864 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -134.163 Base-Backbone interact. energy: -1.229 local terms energy: -176.714715 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -41.277 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: 179 Temperature: 1.050000 Total energy: -484.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775979 (E_RNA) where: Base-Base interactions energy: -309.786 where: short stacking energy: -121.643 Base-Backbone interact. energy: 2.016 local terms energy: -177.006618 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -444.058441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.058441 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -106.976 Base-Backbone interact. energy: -0.075 local terms energy: -169.210945 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -36.536 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: 179 Temperature: 1.150000 Total energy: -443.565414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.565414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.565414 (E_RNA) where: Base-Base interactions energy: -285.359 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.450 local terms energy: -157.756417 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -245.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.268259 (E_RNA) where: Base-Base interactions energy: -105.282 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.355 local terms energy: -139.631817 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -280.537708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.537708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537708 (E_RNA) where: Base-Base interactions energy: -142.016 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.281 local terms energy: -138.240756 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -14.157 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -171.637542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.637542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.637542 (E_RNA) where: Base-Base interactions energy: -57.614 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.427 local terms energy: -113.596349 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -141.012734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.012734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.012734 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -28.576 Base-Backbone interact. energy: -1.109 local terms energy: -103.320681 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: 6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -586.960599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960599 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -178.921 Base-Backbone interact. energy: -0.271 local terms energy: -208.331469 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -571.613756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613756 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.865 local terms energy: -196.043137 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -60.938 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -519.647274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.647274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.647274 (E_RNA) where: Base-Base interactions energy: -340.172 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.715 local terms energy: -178.760587 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -39.508 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -487.536412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.536412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536412 (E_RNA) where: Base-Base interactions energy: -322.188 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.532 local terms energy: -164.816771 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -41.413 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: 180 Temperature: 1.100000 Total energy: -460.895753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.895753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.895753 (E_RNA) where: Base-Base interactions energy: -299.632 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.564 local terms energy: -160.699659 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -32.079 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -438.013202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.013202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.013202 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.352 local terms energy: -156.337266 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -30.963 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -286.342747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.342747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.342747 (E_RNA) where: Base-Base interactions energy: -154.084 where: short stacking energy: -81.445 Base-Backbone interact. energy: 1.585 local terms energy: -133.843179 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -221.080224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.080224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.080224 (E_RNA) where: Base-Base interactions energy: -109.381 where: short stacking energy: -60.571 Base-Backbone interact. energy: -1.521 local terms energy: -110.177980 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -178.507321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.507321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.507321 (E_RNA) where: Base-Base interactions energy: -73.934 where: short stacking energy: -45.919 Base-Backbone interact. energy: 2.557 local terms energy: -107.129795 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: 7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -161.355173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.355173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.355173 (E_RNA) where: Base-Base interactions energy: -54.809 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.871 local terms energy: -105.675159 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: 8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -625.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.901269 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -194.209 Base-Backbone interact. energy: 0.273 local terms energy: -225.181459 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -565.508602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508602 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.375 local terms energy: -197.293441 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -27.944 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: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -518.830576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830576 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -138.684 Base-Backbone interact. energy: 2.270 local terms energy: -176.472974 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -38.276 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -452.868710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.868710 (E_RNA) where: Base-Base interactions energy: -287.927 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.110 local terms energy: -164.832075 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.463 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: 181 Temperature: 1.100000 Total energy: -431.277369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.277369 (E_RNA) where: Base-Base interactions energy: -276.762 where: short stacking energy: -106.771 Base-Backbone interact. energy: 0.442 local terms energy: -154.957953 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -24.913 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -398.400758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.400758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.400758 (E_RNA) where: Base-Base interactions energy: -245.708 where: short stacking energy: -102.515 Base-Backbone interact. energy: -1.389 local terms energy: -151.303356 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -25.102 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: 181 Temperature: 1.200000 Total energy: -280.986320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986320 (E_RNA) where: Base-Base interactions energy: -153.812 where: short stacking energy: -73.608 Base-Backbone interact. energy: 2.654 local terms energy: -129.827424 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -220.572985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.572985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.572985 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -58.333 Base-Backbone interact. energy: -0.522 local terms energy: -122.812110 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -159.884448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.884448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.884448 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.571 local terms energy: -107.315712 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: 6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -151.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.633477 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -36.356 Base-Backbone interact. energy: -0.390 local terms energy: -90.103016 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: 5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -587.712679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712679 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.135 local terms energy: -212.743729 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -571.678984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.678984 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.619 local terms energy: -197.649048 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -57.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -523.961920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.961920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961920 (E_RNA) where: Base-Base interactions energy: -343.310 where: short stacking energy: -144.351 Base-Backbone interact. energy: -1.106 local terms energy: -179.545544 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -452.517573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.517573 (E_RNA) where: Base-Base interactions energy: -292.133 where: short stacking energy: -126.662 Base-Backbone interact. energy: 0.808 local terms energy: -161.193057 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -32.138 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: 182 Temperature: 1.100000 Total energy: -451.731452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731452 (E_RNA) where: Base-Base interactions energy: -298.233 where: short stacking energy: -116.916 Base-Backbone interact. energy: 2.466 local terms energy: -155.963665 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -28.579 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: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -413.383220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.383220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.383220 (E_RNA) where: Base-Base interactions energy: -264.472 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.783 local terms energy: -148.128511 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -27.850 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: 182 Temperature: 1.200000 Total energy: -310.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.083975 (E_RNA) where: Base-Base interactions energy: -178.842 where: short stacking energy: -91.522 Base-Backbone interact. energy: 0.459 local terms energy: -131.700318 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -226.328985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328985 (E_RNA) where: Base-Base interactions energy: -99.810 where: short stacking energy: -50.649 Base-Backbone interact. energy: -2.487 local terms energy: -124.032235 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -160.428807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.428807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.428807 (E_RNA) where: Base-Base interactions energy: -63.149 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.674 local terms energy: -96.605419 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -167.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.876191 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -52.289 Base-Backbone interact. energy: 0.025 local terms energy: -91.699956 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -592.482393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482393 (E_RNA) where: Base-Base interactions energy: -379.833 where: short stacking energy: -181.161 Base-Backbone interact. energy: -0.114 local terms energy: -212.535327 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -567.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338602 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -166.756 Base-Backbone interact. energy: 0.205 local terms energy: -198.399182 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -57.134 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: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -530.195131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195131 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -142.428 Base-Backbone interact. energy: 1.077 local terms energy: -182.873653 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -42.819 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -460.832953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.832953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832953 (E_RNA) where: Base-Base interactions energy: -300.744 where: short stacking energy: -127.609 Base-Backbone interact. energy: 2.115 local terms energy: -162.203196 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -452.566651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566651 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.631 local terms energy: -160.159526 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -426.003802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.003802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.003802 (E_RNA) where: Base-Base interactions energy: -276.771 where: short stacking energy: -114.610 Base-Backbone interact. energy: -0.645 local terms energy: -148.587352 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -292.796814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.796814 (E_RNA) where: Base-Base interactions energy: -166.255 where: short stacking energy: -59.152 Base-Backbone interact. energy: 4.073 local terms energy: -130.615640 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -186.500138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.500138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.500138 (E_RNA) where: Base-Base interactions energy: -69.189 where: short stacking energy: -50.052 Base-Backbone interact. energy: -0.816 local terms energy: -116.495133 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -228.143936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.143936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.143936 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -52.771 Base-Backbone interact. energy: 0.353 local terms energy: -127.410778 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: 1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -173.430465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.430465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.430465 (E_RNA) where: Base-Base interactions energy: -78.309 where: short stacking energy: -37.225 Base-Backbone interact. energy: 0.472 local terms energy: -95.593031 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: 3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.392622 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -166.813 Base-Backbone interact. energy: -1.344 local terms energy: -197.856504 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.486489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486489 (E_RNA) where: Base-Base interactions energy: -388.406 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.710 local terms energy: -203.370175 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -529.406070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.406070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406070 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -143.837 Base-Backbone interact. energy: 1.645 local terms energy: -173.988262 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -456.287578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.287578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287578 (E_RNA) where: Base-Base interactions energy: -300.073 where: short stacking energy: -111.473 Base-Backbone interact. energy: 1.086 local terms energy: -157.300893 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -37.044 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -455.132407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.132407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.132407 (E_RNA) where: Base-Base interactions energy: -307.008 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.590 local terms energy: -147.533735 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.485 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -399.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181151 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.226 local terms energy: -152.714172 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -288.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.671697 (E_RNA) where: Base-Base interactions energy: -158.287 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.231 local terms energy: -130.153460 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -173.305052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.305052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.305052 (E_RNA) where: Base-Base interactions energy: -69.439 where: short stacking energy: -46.056 Base-Backbone interact. energy: 1.889 local terms energy: -105.755906 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -20.833 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -182.515719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.515719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.515719 (E_RNA) where: Base-Base interactions energy: -74.172 where: short stacking energy: -51.287 Base-Backbone interact. energy: 1.688 local terms energy: -110.031362 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -15.144 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: 184 Temperature: 1.350000 Total energy: -155.873340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.873340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.873340 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -39.676 Base-Backbone interact. energy: -1.966 local terms energy: -108.622736 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: 5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -593.908021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908021 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -173.560 Base-Backbone interact. energy: -1.114 local terms energy: -195.369827 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -593.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325770 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -185.499 Base-Backbone interact. energy: -0.605 local terms energy: -215.558949 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -67.106 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -529.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531781 (E_RNA) where: Base-Base interactions energy: -354.055 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.670 local terms energy: -174.806233 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -40.684 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -474.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401633 (E_RNA) where: Base-Base interactions energy: -312.214 where: short stacking energy: -132.303 Base-Backbone interact. energy: -0.672 local terms energy: -161.515310 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -460.142694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.142694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.142694 (E_RNA) where: Base-Base interactions energy: -298.489 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.408 local terms energy: -161.245453 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -32.320 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -395.944549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944549 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.227 local terms energy: -149.398473 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -30.139 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -284.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.182567 (E_RNA) where: Base-Base interactions energy: -142.100 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.428 local terms energy: -141.654071 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.263 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -173.304996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.304996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.304996 (E_RNA) where: Base-Base interactions energy: -62.225 where: short stacking energy: -40.304 Base-Backbone interact. energy: -0.728 local terms energy: -110.351907 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -164.646178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.646178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.646178 (E_RNA) where: Base-Base interactions energy: -61.038 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.699 local terms energy: -102.908856 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -145.295017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.295017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.295017 (E_RNA) where: Base-Base interactions energy: -49.246 where: short stacking energy: -38.744 Base-Backbone interact. energy: -1.609 local terms energy: -94.440286 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -8.922 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -607.738257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738257 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -187.503 Base-Backbone interact. energy: -0.182 local terms energy: -209.213262 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -576.769422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769422 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -171.451 Base-Backbone interact. energy: 0.083 local terms energy: -187.054852 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -530.146334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.146334 (E_RNA) where: Base-Base interactions energy: -366.798 where: short stacking energy: -151.738 Base-Backbone interact. energy: 0.526 local terms energy: -163.874155 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -16.712 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -473.100855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.100855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.100855 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.401 local terms energy: -168.734444 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -450.536429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.536429 (E_RNA) where: Base-Base interactions energy: -302.461 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.908 local terms energy: -147.168126 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -33.975 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: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -372.596483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596483 (E_RNA) where: Base-Base interactions energy: -229.444 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.341 local terms energy: -142.811374 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -21.605 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -299.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.832086 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -85.242 Base-Backbone interact. energy: 0.060 local terms energy: -138.555312 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -18.169 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: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -176.762084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.762084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.762084 (E_RNA) where: Base-Base interactions energy: -65.955 where: short stacking energy: -41.045 Base-Backbone interact. energy: 0.300 local terms energy: -111.107319 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.179 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -180.374948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.374948 (E_RNA) where: Base-Base interactions energy: -63.222 where: short stacking energy: -63.222 Base-Backbone interact. energy: -0.135 local terms energy: -117.017817 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -11.545 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: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -159.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.834061 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -42.428 Base-Backbone interact. energy: 0.553 local terms energy: -107.976596 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: 5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.524961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524961 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -190.090 Base-Backbone interact. energy: -0.093 local terms energy: -213.441615 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -572.017436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017436 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.964 local terms energy: -199.953851 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -61.669 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -516.897264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.897264 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -151.434 Base-Backbone interact. energy: 0.042 local terms energy: -178.700028 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -480.643023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.643023 (E_RNA) where: Base-Base interactions energy: -303.996 where: short stacking energy: -137.050 Base-Backbone interact. energy: -0.464 local terms energy: -176.182455 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -36.874 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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -427.971055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.971055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971055 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.380 local terms energy: -157.030295 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -354.377428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.377428 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -97.087 Base-Backbone interact. energy: 0.845 local terms energy: -129.194051 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -28.573 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -283.837179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.837179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.837179 (E_RNA) where: Base-Base interactions energy: -150.437 where: short stacking energy: -85.434 Base-Backbone interact. energy: -1.400 local terms energy: -132.000170 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -183.250946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.250946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.250946 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -53.275 Base-Backbone interact. energy: 1.725 local terms energy: -120.149889 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.380 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -170.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.351640 (E_RNA) where: Base-Base interactions energy: -61.628 where: short stacking energy: -52.846 Base-Backbone interact. energy: -0.775 local terms energy: -107.949462 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -155.748242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.748242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.748242 (E_RNA) where: Base-Base interactions energy: -51.977 where: short stacking energy: -35.595 Base-Backbone interact. energy: 1.353 local terms energy: -105.123559 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: 10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -594.353166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353166 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -175.945 Base-Backbone interact. energy: -1.912 local terms energy: -208.429344 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -562.357137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357137 (E_RNA) where: Base-Base interactions energy: -364.085 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.600 local terms energy: -197.672851 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -521.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427314 (E_RNA) where: Base-Base interactions energy: -344.446 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.065 local terms energy: -176.916601 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -41.100 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -473.223209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.223209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.223209 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.208 local terms energy: -166.397860 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -431.322509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.322509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.322509 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -113.666 Base-Backbone interact. energy: 1.262 local terms energy: -151.227358 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -381.935319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935319 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.755 local terms energy: -138.635350 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -283.275635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.275635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.275635 (E_RNA) where: Base-Base interactions energy: -168.070 where: short stacking energy: -82.816 Base-Backbone interact. energy: -1.032 local terms energy: -114.173680 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -177.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.284591 (E_RNA) where: Base-Base interactions energy: -61.828 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.718 local terms energy: -114.738778 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -169.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.058654 (E_RNA) where: Base-Base interactions energy: -51.760 where: short stacking energy: -41.289 Base-Backbone interact. energy: -1.711 local terms energy: -115.587280 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: 5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -155.031528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.031528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.031528 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -34.128 Base-Backbone interact. energy: -0.349 local terms energy: -101.820763 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -15.535 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -600.996088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996088 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -180.343 Base-Backbone interact. energy: -0.043 local terms energy: -210.667431 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -556.515561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515561 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -157.211 Base-Backbone interact. energy: -1.223 local terms energy: -189.244948 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -535.953376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953376 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.258 local terms energy: -183.608919 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -462.072082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.072082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.072082 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.706 local terms energy: -164.648860 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.810 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: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -482.094820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094820 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -128.190 Base-Backbone interact. energy: -1.450 local terms energy: -171.317821 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -39.836 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -362.309658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.309658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.309658 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.911 local terms energy: -148.439146 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -278.612034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.612034 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -57.436 Base-Backbone interact. energy: -0.354 local terms energy: -120.184618 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -196.580809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.580809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.580809 (E_RNA) where: Base-Base interactions energy: -84.147 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.541 local terms energy: -111.893061 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: 1.926 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -179.198264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.198264 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -46.962 Base-Backbone interact. energy: 2.635 local terms energy: -133.255037 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -10.265 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -200.747750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.747750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.747750 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -52.034 Base-Backbone interact. energy: -1.032 local terms energy: -116.108297 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.358307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.358307 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -185.534 Base-Backbone interact. energy: -0.144 local terms energy: -207.256424 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -563.291057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291057 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.721 local terms energy: -193.198409 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -494.803274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.803274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803274 (E_RNA) where: Base-Base interactions energy: -323.832 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.289 local terms energy: -170.681857 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -22.536 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -491.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.199806 (E_RNA) where: Base-Base interactions energy: -316.701 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.185 local terms energy: -174.313964 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -468.748280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748280 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -119.278 Base-Backbone interact. energy: 2.382 local terms energy: -173.517152 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -404.093047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.093047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093047 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -102.533 Base-Backbone interact. energy: -0.258 local terms energy: -148.316936 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -16.039 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -284.916633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.916633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.916633 (E_RNA) where: Base-Base interactions energy: -148.937 where: short stacking energy: -70.097 Base-Backbone interact. energy: -2.506 local terms energy: -133.474047 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -177.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.237878 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -49.270 Base-Backbone interact. energy: 0.238 local terms energy: -120.136048 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -4.352 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: 190 Temperature: 1.300000 Total energy: -220.768145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.768145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.768145 (E_RNA) where: Base-Base interactions energy: -90.847 where: short stacking energy: -51.301 Base-Backbone interact. energy: -1.717 local terms energy: -128.203820 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -154.788641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.788641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.788641 (E_RNA) where: Base-Base interactions energy: -44.715 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.256 local terms energy: -109.817332 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.834981 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -183.096 Base-Backbone interact. energy: -0.130 local terms energy: -202.797988 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -564.576441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576441 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.705 local terms energy: -204.725156 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -29.451 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: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -499.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.872293 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.531 local terms energy: -184.500171 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -498.548854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.548854 (E_RNA) where: Base-Base interactions energy: -338.971 where: short stacking energy: -142.707 Base-Backbone interact. energy: 2.573 local terms energy: -162.150324 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -456.269535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.269535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269535 (E_RNA) where: Base-Base interactions energy: -300.681 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.384 local terms energy: -155.204655 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -380.754370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.754370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.754370 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.286 local terms energy: -153.703009 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -19.424 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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -283.201258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.201258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.201258 (E_RNA) where: Base-Base interactions energy: -156.591 where: short stacking energy: -86.596 Base-Backbone interact. energy: 0.152 local terms energy: -126.761417 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -236.388580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.388580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.388580 (E_RNA) where: Base-Base interactions energy: -114.307 where: short stacking energy: -68.263 Base-Backbone interact. energy: -0.868 local terms energy: -121.212756 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -17.296 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -172.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.571325 (E_RNA) where: Base-Base interactions energy: -58.183 where: short stacking energy: -34.684 Base-Backbone interact. energy: 0.680 local terms energy: -115.068514 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -16.731 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: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -156.747335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.747335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.747335 (E_RNA) where: Base-Base interactions energy: -49.203 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.458 local terms energy: -107.086583 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.667015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667015 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -179.626 Base-Backbone interact. energy: -0.971 local terms energy: -214.432490 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -549.554802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554802 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.961 local terms energy: -179.792437 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -519.680549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680549 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.457 local terms energy: -169.683478 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.495 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -495.170285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.170285 (E_RNA) where: Base-Base interactions energy: -312.540 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.909 local terms energy: -181.721373 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -456.467382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.467382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.467382 (E_RNA) where: Base-Base interactions energy: -285.901 where: short stacking energy: -126.756 Base-Backbone interact. energy: -3.117 local terms energy: -167.449599 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.979 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -387.293963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.293963 (E_RNA) where: Base-Base interactions energy: -238.548 where: short stacking energy: -97.661 Base-Backbone interact. energy: -0.513 local terms energy: -148.232844 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -24.972 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -278.454664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.454664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.454664 (E_RNA) where: Base-Base interactions energy: -142.551 where: short stacking energy: -71.147 Base-Backbone interact. energy: 0.208 local terms energy: -136.111713 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -231.673560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.673560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.673560 (E_RNA) where: Base-Base interactions energy: -116.999 where: short stacking energy: -57.561 Base-Backbone interact. energy: -0.666 local terms energy: -114.009489 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -208.277873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.277873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.277873 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.378 local terms energy: -107.922209 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -156.469800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.469800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.469800 (E_RNA) where: Base-Base interactions energy: -58.558 where: short stacking energy: -48.720 Base-Backbone interact. energy: -0.648 local terms energy: -97.264250 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -595.413538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413538 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.006 local terms energy: -218.370403 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -570.511456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.511456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.511456 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.893 local terms energy: -188.155848 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -527.081191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.081191 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -141.988 Base-Backbone interact. energy: -1.727 local terms energy: -179.564807 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -43.641 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -490.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.434425 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.096 local terms energy: -173.351230 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -465.626458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.626458 (E_RNA) where: Base-Base interactions energy: -298.715 where: short stacking energy: -142.310 Base-Backbone interact. energy: -1.144 local terms energy: -165.768223 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -365.443013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.443013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.443013 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.016 local terms energy: -140.135202 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -271.172266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.172266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.172266 (E_RNA) where: Base-Base interactions energy: -149.938 where: short stacking energy: -72.780 Base-Backbone interact. energy: 2.012 local terms energy: -123.246657 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -224.317307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.317307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.317307 (E_RNA) where: Base-Base interactions energy: -117.671 where: short stacking energy: -58.398 Base-Backbone interact. energy: 0.579 local terms energy: -107.224544 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -11.482 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -206.350809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.350809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.350809 (E_RNA) where: Base-Base interactions energy: -98.731 where: short stacking energy: -80.574 Base-Backbone interact. energy: -1.492 local terms energy: -106.128161 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -198.717278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717278 (E_RNA) where: Base-Base interactions energy: -73.076 where: short stacking energy: -46.451 Base-Backbone interact. energy: -0.371 local terms energy: -125.269932 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -1.437 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -592.699860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699860 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -182.367 Base-Backbone interact. energy: -0.038 local terms energy: -209.941302 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -64.494 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -579.149596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149596 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.586 local terms energy: -199.861818 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -523.071597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.071597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071597 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -142.040 Base-Backbone interact. energy: -2.680 local terms energy: -177.604186 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -479.802474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.802474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.802474 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -139.100 Base-Backbone interact. energy: -1.363 local terms energy: -164.463465 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -359.137048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.137048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.137048 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.419 local terms energy: -155.279511 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -454.698648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.698648 (E_RNA) where: Base-Base interactions energy: -304.009 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.996 local terms energy: -149.693389 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -24.340 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -284.406669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.406669 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -78.146 Base-Backbone interact. energy: -0.384 local terms energy: -110.989308 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -177.094170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.094170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.094170 (E_RNA) where: Base-Base interactions energy: -41.336 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.402 local terms energy: -135.356404 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -163.153820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.153820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.153820 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -51.044 Base-Backbone interact. energy: 0.179 local terms energy: -112.289312 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -177.381582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.381582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.381582 (E_RNA) where: Base-Base interactions energy: -68.787 where: short stacking energy: -40.383 Base-Backbone interact. energy: 1.480 local terms energy: -110.074872 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.206691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.206691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206691 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -188.937 Base-Backbone interact. energy: 0.013 local terms energy: -207.940833 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -66.906 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -567.393647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393647 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.389 local terms energy: -196.441470 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -23.030 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -521.792732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.792732 (E_RNA) where: Base-Base interactions energy: -337.946 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.143 local terms energy: -183.704019 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -458.429373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.429373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.429373 (E_RNA) where: Base-Base interactions energy: -299.958 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.272 local terms energy: -158.199265 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -469.221983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.221983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221983 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.369 local terms energy: -169.769663 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -35.121 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: 195 Temperature: 1.150000 Total energy: -431.847766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.847766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.847766 (E_RNA) where: Base-Base interactions energy: -272.133 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.405 local terms energy: -159.310445 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -332.724235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.724235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.724235 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -91.421 Base-Backbone interact. energy: 0.931 local terms energy: -118.868743 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -176.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.007373 (E_RNA) where: Base-Base interactions energy: -67.621 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.893 local terms energy: -107.493206 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: 7.226 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -167.696456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.696456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.696456 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -50.153 Base-Backbone interact. energy: 0.471 local terms energy: -101.788345 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -146.161450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.161450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.161450 (E_RNA) where: Base-Base interactions energy: -51.490 where: short stacking energy: -35.065 Base-Backbone interact. energy: -0.686 local terms energy: -93.985155 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: 5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -611.338577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.338577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338577 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -189.233 Base-Backbone interact. energy: -0.606 local terms energy: -221.171023 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -67.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -577.814573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814573 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -152.981 Base-Backbone interact. energy: -1.382 local terms energy: -196.643556 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -535.705699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.705699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.705699 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -144.395 Base-Backbone interact. energy: 1.520 local terms energy: -176.300830 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -477.631205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.631205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.631205 (E_RNA) where: Base-Base interactions energy: -327.064 where: short stacking energy: -136.332 Base-Backbone interact. energy: 0.370 local terms energy: -150.937178 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -445.003703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.003703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.003703 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -121.457 Base-Backbone interact. energy: 2.768 local terms energy: -167.199469 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -435.308429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.308429 (E_RNA) where: Base-Base interactions energy: -279.404 where: short stacking energy: -121.863 Base-Backbone interact. energy: -1.506 local terms energy: -154.398800 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -342.083865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.083865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.083865 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -92.601 Base-Backbone interact. energy: 1.372 local terms energy: -142.646084 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -222.900785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.900785 (E_RNA) where: Base-Base interactions energy: -130.295 where: short stacking energy: -62.296 Base-Backbone interact. energy: 1.483 local terms energy: -94.088891 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -161.788086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.788086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.788086 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -47.210 Base-Backbone interact. energy: 2.431 local terms energy: -107.774258 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -146.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.245614 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -37.479 Base-Backbone interact. energy: -1.208 local terms energy: -99.124251 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -602.169986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169986 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -180.433 Base-Backbone interact. energy: 0.316 local terms energy: -209.478740 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -545.304601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.304601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.304601 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.294 local terms energy: -186.210352 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -41.773 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -556.802462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802462 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -160.364 Base-Backbone interact. energy: -1.002 local terms energy: -185.872110 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -50.596 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -497.946212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.946212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.946212 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.764 local terms energy: -169.644434 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -434.185196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185196 (E_RNA) where: Base-Base interactions energy: -270.734 where: short stacking energy: -112.189 Base-Backbone interact. energy: -2.027 local terms energy: -161.423896 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -395.848544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.848544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.848544 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -103.508 Base-Backbone interact. energy: -0.762 local terms energy: -142.250868 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -24.053 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -298.622366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.622366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622366 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.150 local terms energy: -126.284262 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -13.340 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -178.339911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.339911 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -45.839 Base-Backbone interact. energy: 0.391 local terms energy: -124.765277 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -169.329665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.329665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.329665 (E_RNA) where: Base-Base interactions energy: -60.694 where: short stacking energy: -56.622 Base-Backbone interact. energy: 0.118 local terms energy: -108.753861 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -157.236080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.236080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.236080 (E_RNA) where: Base-Base interactions energy: -70.546 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.125 local terms energy: -86.565081 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: 2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -596.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427123 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -178.425 Base-Backbone interact. energy: -0.626 local terms energy: -205.233826 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -560.079826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079826 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.368 local terms energy: -175.178819 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -547.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086346 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.662 local terms energy: -194.982961 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -487.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.711421 (E_RNA) where: Base-Base interactions energy: -336.202 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.175 local terms energy: -151.334364 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -22.508 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -430.440196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.440196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.440196 (E_RNA) where: Base-Base interactions energy: -273.379 where: short stacking energy: -105.693 Base-Backbone interact. energy: -1.095 local terms energy: -155.966151 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -27.491 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: 198 Temperature: 1.150000 Total energy: -388.914074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914074 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.427 local terms energy: -127.843877 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -17.630 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -299.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.464238 (E_RNA) where: Base-Base interactions energy: -165.528 where: short stacking energy: -71.202 Base-Backbone interact. energy: -1.402 local terms energy: -132.534552 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -173.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.643095 (E_RNA) where: Base-Base interactions energy: -56.257 where: short stacking energy: -56.257 Base-Backbone interact. energy: 0.124 local terms energy: -117.509925 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -161.156771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.156771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.156771 (E_RNA) where: Base-Base interactions energy: -51.082 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.382 local terms energy: -109.693035 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 3.665 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: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -174.449007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.449007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.449007 (E_RNA) where: Base-Base interactions energy: -62.119 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.527 local terms energy: -111.803627 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -2.699 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.185470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.185470 (E_RNA) where: Base-Base interactions energy: -398.554 where: short stacking energy: -184.298 Base-Backbone interact. energy: -0.005 local terms energy: -206.626269 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -552.640582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.640582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640582 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.074 local terms energy: -193.183482 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -557.584101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.584101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584101 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -166.527 Base-Backbone interact. energy: 1.827 local terms energy: -194.559510 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -53.549 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -490.591256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.591256 (E_RNA) where: Base-Base interactions energy: -321.670 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.224 local terms energy: -168.697519 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -449.436299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.436299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.436299 (E_RNA) where: Base-Base interactions energy: -283.772 where: short stacking energy: -124.884 Base-Backbone interact. energy: -1.248 local terms energy: -164.415539 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.802 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -391.593377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593377 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -115.649 Base-Backbone interact. energy: 0.308 local terms energy: -147.715431 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -283.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.048050 (E_RNA) where: Base-Base interactions energy: -160.902 where: short stacking energy: -82.801 Base-Backbone interact. energy: 0.041 local terms energy: -122.186565 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -181.168225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.168225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168225 (E_RNA) where: Base-Base interactions energy: -73.133 where: short stacking energy: -61.386 Base-Backbone interact. energy: 1.013 local terms energy: -109.048274 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -174.105871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.105871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.105871 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -42.871 Base-Backbone interact. energy: -0.226 local terms energy: -129.087353 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -146.620936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.620936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.620936 (E_RNA) where: Base-Base interactions energy: -42.703 where: short stacking energy: -38.556 Base-Backbone interact. energy: -0.408 local terms energy: -103.510086 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.535529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535529 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -187.007 Base-Backbone interact. energy: -0.012 local terms energy: -205.158193 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -556.008734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008734 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -153.051 Base-Backbone interact. energy: 1.047 local terms energy: -181.355948 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -570.086450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086450 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.524 local terms energy: -198.782060 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -492.409243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.409243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409243 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.695 local terms energy: -174.418145 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -454.362603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.362603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.362603 (E_RNA) where: Base-Base interactions energy: -286.285 where: short stacking energy: -126.299 Base-Backbone interact. energy: -1.844 local terms energy: -166.234200 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -393.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.607823 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.394 local terms energy: -141.858620 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -320.865306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.865306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.865306 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -84.474 Base-Backbone interact. energy: -1.084 local terms energy: -131.772779 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -14.179 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -171.380370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.380370 (E_RNA) where: Base-Base interactions energy: -54.553 where: short stacking energy: -38.377 Base-Backbone interact. energy: 2.321 local terms energy: -119.148402 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -163.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.916326 (E_RNA) where: Base-Base interactions energy: -56.806 where: short stacking energy: -33.243 Base-Backbone interact. energy: -0.160 local terms energy: -106.950482 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: 8.021 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -147.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.877591 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -31.810 Base-Backbone interact. energy: 3.173 local terms energy: -104.466898 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: 5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -602.935702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935702 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -186.070 Base-Backbone interact. energy: -0.022 local terms energy: -201.783830 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -61.691 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: 201 Temperature: 0.950000 Total energy: -549.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023964 (E_RNA) where: Base-Base interactions energy: -375.052 where: short stacking energy: -144.907 Base-Backbone interact. energy: -1.381 local terms energy: -172.591234 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -544.187219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.187219 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.075 local terms energy: -178.549455 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -488.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.493887 (E_RNA) where: Base-Base interactions energy: -323.133 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.995 local terms energy: -164.365054 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -25.331 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -442.150261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.150261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.150261 (E_RNA) where: Base-Base interactions energy: -278.040 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.610 local terms energy: -163.500300 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -31.990 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -407.745298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.745298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.745298 (E_RNA) where: Base-Base interactions energy: -254.443 where: short stacking energy: -104.331 Base-Backbone interact. energy: -1.328 local terms energy: -151.973427 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -283.081898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.081898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.081898 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -79.224 Base-Backbone interact. energy: 0.180 local terms energy: -130.688110 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -162.554546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.554546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.554546 (E_RNA) where: Base-Base interactions energy: -56.200 where: short stacking energy: -48.189 Base-Backbone interact. energy: 2.038 local terms energy: -108.391904 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -178.633197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.633197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.633197 (E_RNA) where: Base-Base interactions energy: -61.757 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.345 local terms energy: -116.531232 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -4.792 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -150.592900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.592900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.592900 (E_RNA) where: Base-Base interactions energy: -61.353 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.526 local terms energy: -88.714606 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -1.203 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.864234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.864234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.864234 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -181.523 Base-Backbone interact. energy: -0.182 local terms energy: -205.919356 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -555.804231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.804231 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.581 local terms energy: -193.503512 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -52.285 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: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -540.222184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.222184 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -139.594 Base-Backbone interact. energy: -1.074 local terms energy: -186.411033 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -523.044594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.044594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.044594 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -146.416 Base-Backbone interact. energy: -1.327 local terms energy: -171.890390 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -444.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.385775 (E_RNA) where: Base-Base interactions energy: -298.307 where: short stacking energy: -124.756 Base-Backbone interact. energy: -0.988 local terms energy: -145.090461 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -404.124248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.124248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124248 (E_RNA) where: Base-Base interactions energy: -271.207 where: short stacking energy: -101.614 Base-Backbone interact. energy: 0.276 local terms energy: -133.193472 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -308.738091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.738091 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.791 local terms energy: -149.844840 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -167.239409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.239409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.239409 (E_RNA) where: Base-Base interactions energy: -57.611 where: short stacking energy: -52.750 Base-Backbone interact. energy: 1.895 local terms energy: -111.523509 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -4.106 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: 202 Temperature: 1.300000 Total energy: -155.488824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.488824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.488824 (E_RNA) where: Base-Base interactions energy: -41.595 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.832 local terms energy: -113.061830 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: 9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -153.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.405246 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -38.806 Base-Backbone interact. energy: 0.581 local terms energy: -98.279314 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: 1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -586.382404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382404 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.030 local terms energy: -207.036238 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -553.951219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951219 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.867 local terms energy: -179.811075 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -544.726707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.726707 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -147.040 Base-Backbone interact. energy: -1.069 local terms energy: -182.208940 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -497.777552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777552 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -141.977 Base-Backbone interact. energy: -0.249 local terms energy: -173.109611 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -42.911 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -462.411424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.411424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.411424 (E_RNA) where: Base-Base interactions energy: -293.759 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.339 local terms energy: -168.313515 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -27.180 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: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -290.108036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.108036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.108036 (E_RNA) where: Base-Base interactions energy: -152.583 where: short stacking energy: -82.265 Base-Backbone interact. energy: -0.312 local terms energy: -137.212173 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -387.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.716104 (E_RNA) where: Base-Base interactions energy: -252.612 where: short stacking energy: -109.472 Base-Backbone interact. energy: -1.644 local terms energy: -133.459560 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -23.602 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -174.297997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.297997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.297997 (E_RNA) where: Base-Base interactions energy: -64.525 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.118 local terms energy: -109.655169 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -10.828 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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -158.226190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.226190 (E_RNA) where: Base-Base interactions energy: -42.920 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.569 local terms energy: -114.736250 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -159.050490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.050490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050490 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -37.141 Base-Backbone interact. energy: 0.908 local terms energy: -104.946859 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -594.934194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934194 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.335 local terms energy: -208.537382 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -561.604228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604228 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.742 local terms energy: -183.154246 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -510.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626176 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -128.835 Base-Backbone interact. energy: -1.524 local terms energy: -174.618085 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -525.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335621 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.949 local terms energy: -175.081499 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -462.318339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318339 (E_RNA) where: Base-Base interactions energy: -284.491 where: short stacking energy: -125.380 Base-Backbone interact. energy: -1.901 local terms energy: -175.926421 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -42.448 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -363.750153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.750153 (E_RNA) where: Base-Base interactions energy: -219.336 where: short stacking energy: -98.849 Base-Backbone interact. energy: -0.504 local terms energy: -143.910231 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -342.340154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340154 (E_RNA) where: Base-Base interactions energy: -229.993 where: short stacking energy: -88.542 Base-Backbone interact. energy: -0.743 local terms energy: -111.603833 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -173.147786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.147786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.147786 (E_RNA) where: Base-Base interactions energy: -52.932 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.279 local terms energy: -119.936391 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -166.102885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.102885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.102885 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -31.356 Base-Backbone interact. energy: -0.737 local terms energy: -112.681953 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -166.185140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.185140 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -26.477 Base-Backbone interact. energy: -1.659 local terms energy: -103.515793 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.281 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -590.003187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.003187 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -175.085 Base-Backbone interact. energy: 2.887 local terms energy: -206.018247 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -541.849761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.849761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.849761 (E_RNA) where: Base-Base interactions energy: -369.538 where: short stacking energy: -152.858 Base-Backbone interact. energy: 1.643 local terms energy: -173.955439 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -518.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372682 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -139.476 Base-Backbone interact. energy: -1.832 local terms energy: -168.580524 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -522.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.896156 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -149.491 Base-Backbone interact. energy: 0.313 local terms energy: -176.128489 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -455.851326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851326 (E_RNA) where: Base-Base interactions energy: -286.874 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.581 local terms energy: -168.395689 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -34.183 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -447.275787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.275787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.275787 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.186 local terms energy: -145.543983 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.339 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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -397.797814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.797814 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.185 local terms energy: -151.742580 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -177.466312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.466312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.466312 (E_RNA) where: Base-Base interactions energy: -78.232 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.580 local terms energy: -98.654827 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -14.962 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -182.808693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.808693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.808693 (E_RNA) where: Base-Base interactions energy: -69.842 where: short stacking energy: -40.263 Base-Backbone interact. energy: -1.926 local terms energy: -111.040970 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.093 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -146.336092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.336092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.336092 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -33.876 Base-Backbone interact. energy: 0.940 local terms energy: -108.722589 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -17.290 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -623.949927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.949927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.949927 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -182.863 Base-Backbone interact. energy: -0.149 local terms energy: -217.231864 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -544.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790305 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -144.453 Base-Backbone interact. energy: 0.455 local terms energy: -176.359915 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -37.150 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -526.616375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.616375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.616375 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.346 local terms energy: -176.943706 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -54.528 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -504.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.284939 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.385 local terms energy: -178.042127 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -41.321 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -470.581438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.581438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581438 (E_RNA) where: Base-Base interactions energy: -297.523 where: short stacking energy: -127.931 Base-Backbone interact. energy: 0.728 local terms energy: -173.786442 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -409.829228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.829228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.829228 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -98.788 Base-Backbone interact. energy: 1.305 local terms energy: -133.057486 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -381.609204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609204 (E_RNA) where: Base-Base interactions energy: -230.284 where: short stacking energy: -84.852 Base-Backbone interact. energy: 2.430 local terms energy: -153.754386 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -160.339805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.339805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.339805 (E_RNA) where: Base-Base interactions energy: -59.840 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.472 local terms energy: -100.027942 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: 4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -171.593840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.593840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.593840 (E_RNA) where: Base-Base interactions energy: -60.272 where: short stacking energy: -53.705 Base-Backbone interact. energy: 0.737 local terms energy: -112.058910 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -150.363936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363936 (E_RNA) where: Base-Base interactions energy: -53.251 where: short stacking energy: -42.357 Base-Backbone interact. energy: -0.570 local terms energy: -96.542852 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -9.971 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287425 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -177.947 Base-Backbone interact. energy: 1.468 local terms energy: -207.201884 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -566.828680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.828680 (E_RNA) where: Base-Base interactions energy: -381.338 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.540 local terms energy: -184.950296 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -47.260 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -516.359396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.359396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359396 (E_RNA) where: Base-Base interactions energy: -344.040 where: short stacking energy: -137.160 Base-Backbone interact. energy: 0.352 local terms energy: -172.671652 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -21.316 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -472.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.664353 (E_RNA) where: Base-Base interactions energy: -302.136 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.608 local terms energy: -169.920653 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -43.289 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -496.233435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233435 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.098 local terms energy: -165.326001 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -382.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.122644 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -100.911 Base-Backbone interact. energy: 0.314 local terms energy: -142.360793 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -23.102 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -406.742948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.742948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.742948 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -100.888 Base-Backbone interact. energy: -1.335 local terms energy: -138.753154 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -210.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.264815 (E_RNA) where: Base-Base interactions energy: -82.934 where: short stacking energy: -68.242 Base-Backbone interact. energy: 2.965 local terms energy: -130.296166 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -159.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.915555 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -38.385 Base-Backbone interact. energy: -1.420 local terms energy: -112.032097 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.584 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -158.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.398959 (E_RNA) where: Base-Base interactions energy: -48.312 where: short stacking energy: -38.358 Base-Backbone interact. energy: 0.506 local terms energy: -110.592548 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -591.660991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.660991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660991 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -179.383 Base-Backbone interact. energy: -0.834 local terms energy: -205.734083 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -561.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405074 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.824 local terms energy: -185.984836 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -506.713847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.713847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.713847 (E_RNA) where: Base-Base interactions energy: -323.699 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.226 local terms energy: -182.789151 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -509.680988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.680988 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -131.942 Base-Backbone interact. energy: 2.026 local terms energy: -172.422264 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -513.347078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.347078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347078 (E_RNA) where: Base-Base interactions energy: -342.207 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.603 local terms energy: -170.537555 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -404.188945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.188945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.188945 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -121.746 Base-Backbone interact. energy: 1.290 local terms energy: -156.764512 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -346.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.331230 (E_RNA) where: Base-Base interactions energy: -218.735 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.656 local terms energy: -126.941077 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -178.985637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.985637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.985637 (E_RNA) where: Base-Base interactions energy: -68.842 where: short stacking energy: -46.108 Base-Backbone interact. energy: -0.528 local terms energy: -109.615538 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: 5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -158.789626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.789626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.789626 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.433 local terms energy: -116.624086 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -12.676 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -182.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.456226 (E_RNA) where: Base-Base interactions energy: -74.824 where: short stacking energy: -42.362 Base-Backbone interact. energy: -1.738 local terms energy: -105.894530 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -2.444 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.719641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719641 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.402 local terms energy: -221.085440 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -539.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.027376 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.989 local terms energy: -192.151449 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -504.079631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.079631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.079631 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -145.773 Base-Backbone interact. energy: 3.137 local terms energy: -182.660033 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -513.899058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899058 (E_RNA) where: Base-Base interactions energy: -341.294 where: short stacking energy: -131.771 Base-Backbone interact. energy: -1.971 local terms energy: -170.634257 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -492.019655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019655 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.445 local terms energy: -163.380013 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -33.994 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -424.158736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.158736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.158736 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.555 local terms energy: -154.170285 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -38.463 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -371.021510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.021510 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.319 local terms energy: -140.374300 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -13.040 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -203.548028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.548028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.548028 (E_RNA) where: Base-Base interactions energy: -82.654 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.657 local terms energy: -120.237906 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -175.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539070 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -50.054 Base-Backbone interact. energy: -1.444 local terms energy: -110.703737 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -150.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.328403 (E_RNA) where: Base-Base interactions energy: -47.693 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.523 local terms energy: -102.111649 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -589.674366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674366 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -182.624 Base-Backbone interact. energy: -0.062 local terms energy: -198.554846 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -551.440016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.440016 (E_RNA) where: Base-Base interactions energy: -354.744 where: short stacking energy: -156.353 Base-Backbone interact. energy: 0.426 local terms energy: -197.121803 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -533.112827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.112827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112827 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -126.579 Base-Backbone interact. energy: -1.374 local terms energy: -184.271104 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -484.345937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.345937 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -132.177 Base-Backbone interact. energy: 1.117 local terms energy: -171.625297 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -481.780297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.780297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.780297 (E_RNA) where: Base-Base interactions energy: -324.835 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.480 local terms energy: -156.465214 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.648 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -394.526549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526549 (E_RNA) where: Base-Base interactions energy: -238.793 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.274 local terms energy: -155.459634 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -333.516963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516963 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -86.213 Base-Backbone interact. energy: -0.901 local terms energy: -133.712339 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -190.614649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.614649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.614649 (E_RNA) where: Base-Base interactions energy: -65.343 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.782 local terms energy: -124.489434 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -163.845512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.845512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.845512 (E_RNA) where: Base-Base interactions energy: -59.322 where: short stacking energy: -39.252 Base-Backbone interact. energy: -1.419 local terms energy: -103.104088 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: 10.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -154.353271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.353271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.353271 (E_RNA) where: Base-Base interactions energy: -48.302 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.036 local terms energy: -106.015302 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -593.223648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223648 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.307 local terms energy: -210.971522 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -544.175171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.175171 (E_RNA) where: Base-Base interactions energy: -354.386 where: short stacking energy: -151.523 Base-Backbone interact. energy: -1.017 local terms energy: -188.772411 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -539.241102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.241102 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.648 local terms energy: -184.582675 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -508.623289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623289 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -138.521 Base-Backbone interact. energy: 1.884 local terms energy: -172.699239 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -473.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.770790 (E_RNA) where: Base-Base interactions energy: -306.120 where: short stacking energy: -141.369 Base-Backbone interact. energy: 1.518 local terms energy: -169.168843 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -354.725257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.725257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.725257 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.038 local terms energy: -139.547114 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -15.128 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -341.116178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.116178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.116178 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -93.970 Base-Backbone interact. energy: -1.840 local terms energy: -132.882332 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -190.306089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.306089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.306089 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -52.859 Base-Backbone interact. energy: 1.292 local terms energy: -131.612023 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -193.515966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.515966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.515966 (E_RNA) where: Base-Base interactions energy: -100.774 where: short stacking energy: -62.203 Base-Backbone interact. energy: 0.504 local terms energy: -93.246812 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -166.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.156912 (E_RNA) where: Base-Base interactions energy: -57.376 where: short stacking energy: -46.569 Base-Backbone interact. energy: 3.193 local terms energy: -111.974001 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -589.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.946532 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.891 local terms energy: -204.307742 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -62.760 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -549.193033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.193033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193033 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -151.845 Base-Backbone interact. energy: -1.182 local terms energy: -189.637605 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -52.469 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -536.935513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935513 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -135.802 Base-Backbone interact. energy: -1.552 local terms energy: -174.172521 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -540.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.503622 (E_RNA) where: Base-Base interactions energy: -360.702 where: short stacking energy: -147.879 Base-Backbone interact. energy: 0.091 local terms energy: -179.892494 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -47.804 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -472.912262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.912262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.912262 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -128.333 Base-Backbone interact. energy: -1.004 local terms energy: -156.508081 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -15.802 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -385.231073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.231073 (E_RNA) where: Base-Base interactions energy: -233.758 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.342 local terms energy: -151.131131 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -335.037609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.037609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037609 (E_RNA) where: Base-Base interactions energy: -218.193 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.376 local terms energy: -116.468582 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -10.191 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: 212 Temperature: 1.250000 Total energy: -177.213902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.213902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.213902 (E_RNA) where: Base-Base interactions energy: -61.619 where: short stacking energy: -34.717 Base-Backbone interact. energy: 0.322 local terms energy: -115.917316 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -161.040909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.040909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.040909 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -40.102 Base-Backbone interact. energy: -0.600 local terms energy: -114.863035 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 3.376 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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -179.128792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.128792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.128792 (E_RNA) where: Base-Base interactions energy: -73.055 where: short stacking energy: -51.338 Base-Backbone interact. energy: -0.527 local terms energy: -105.547103 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -4.326 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -591.624411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624411 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -175.668 Base-Backbone interact. energy: -0.627 local terms energy: -208.062871 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -26.531 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -538.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.872006 (E_RNA) where: Base-Base interactions energy: -350.724 where: short stacking energy: -151.262 Base-Backbone interact. energy: -1.147 local terms energy: -187.001139 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -527.011974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.011974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011974 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.092 local terms energy: -185.911042 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -527.767823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767823 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -136.311 Base-Backbone interact. energy: 1.228 local terms energy: -181.395710 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.061 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -459.819755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.819755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.819755 (E_RNA) where: Base-Base interactions energy: -299.512 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.580 local terms energy: -159.727373 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -375.821886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.821886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.821886 (E_RNA) where: Base-Base interactions energy: -217.797 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.215 local terms energy: -157.809784 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -24.719 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: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -308.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.932906 (E_RNA) where: Base-Base interactions energy: -180.898 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.256 local terms energy: -127.778332 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -19.246 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -175.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.733751 (E_RNA) where: Base-Base interactions energy: -57.829 where: short stacking energy: -44.892 Base-Backbone interact. energy: -0.832 local terms energy: -117.072297 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -7.481 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: 213 Temperature: 1.300000 Total energy: -179.043578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.043578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.043578 (E_RNA) where: Base-Base interactions energy: -70.832 where: short stacking energy: -51.148 Base-Backbone interact. energy: -1.776 local terms energy: -106.435503 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.867 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -164.704107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.704107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.704107 (E_RNA) where: Base-Base interactions energy: -75.624 where: short stacking energy: -44.090 Base-Backbone interact. energy: 1.698 local terms energy: -90.778540 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -594.565121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565121 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.010 local terms energy: -194.298508 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -532.650579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650579 (E_RNA) where: Base-Base interactions energy: -355.395 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.622 local terms energy: -176.633663 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -538.444291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444291 (E_RNA) where: Base-Base interactions energy: -350.084 where: short stacking energy: -150.937 Base-Backbone interact. energy: -1.101 local terms energy: -187.259588 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -522.835267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.835267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.835267 (E_RNA) where: Base-Base interactions energy: -348.908 where: short stacking energy: -139.587 Base-Backbone interact. energy: -0.164 local terms energy: -173.762502 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -416.925693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.925693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.925693 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.587 local terms energy: -156.402686 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -32.743 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -421.597376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.597376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.597376 (E_RNA) where: Base-Base interactions energy: -270.687 where: short stacking energy: -110.697 Base-Backbone interact. energy: -1.239 local terms energy: -149.671394 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -327.363777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.363777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.363777 (E_RNA) where: Base-Base interactions energy: -196.217 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.772 local terms energy: -130.374689 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -192.763643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.763643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.763643 (E_RNA) where: Base-Base interactions energy: -88.972 where: short stacking energy: -52.889 Base-Backbone interact. energy: 1.545 local terms energy: -105.337502 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -157.860581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.860581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.860581 (E_RNA) where: Base-Base interactions energy: -51.036 where: short stacking energy: -43.114 Base-Backbone interact. energy: -0.934 local terms energy: -105.891234 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -160.446394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.446394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.446394 (E_RNA) where: Base-Base interactions energy: -36.682 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.257 local terms energy: -123.507421 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -596.847340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.847340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847340 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.159 local terms energy: -209.319566 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -561.413902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413902 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.329 local terms energy: -175.391858 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -507.660056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660056 (E_RNA) where: Base-Base interactions energy: -324.784 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.870 local terms energy: -182.005681 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -531.935642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.935642 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.187 local terms energy: -173.156805 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.648 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -391.922795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.922795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.922795 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -109.526 Base-Backbone interact. energy: -1.260 local terms energy: -147.254112 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -411.359063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.359063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.359063 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -99.534 Base-Backbone interact. energy: -2.822 local terms energy: -153.649828 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -30.655 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -330.706471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.706471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706471 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.419 local terms energy: -129.605964 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -20.711 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: 215 Temperature: 1.250000 Total energy: -180.497269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.497269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.497269 (E_RNA) where: Base-Base interactions energy: -61.792 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.169 local terms energy: -118.536165 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -168.348553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.348553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.348553 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.411 local terms energy: -110.894480 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -13.364 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -191.618045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.618045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.618045 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -54.210 Base-Backbone interact. energy: 5.328 local terms energy: -108.422904 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -588.376505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.376505 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -158.788 Base-Backbone interact. energy: 0.190 local terms energy: -179.600114 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -590.234896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234896 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.131 local terms energy: -199.487531 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -60.112 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -513.878489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.878489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.878489 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.244 local terms energy: -183.547341 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -500.222909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.222909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222909 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.655 local terms energy: -186.819983 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -52.134 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -411.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.861723 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -119.086 Base-Backbone interact. energy: -0.382 local terms energy: -150.835152 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -428.166944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.166944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.166944 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.736 local terms energy: -165.742705 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -322.919092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.919092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.919092 (E_RNA) where: Base-Base interactions energy: -191.423 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.346 local terms energy: -131.150393 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -168.576014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.576014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.576014 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -55.854 Base-Backbone interact. energy: 0.373 local terms energy: -109.992065 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -217.915277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915277 (E_RNA) where: Base-Base interactions energy: -100.686 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.080 local terms energy: -117.149142 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -5.528 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: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -175.579238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.579238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.579238 (E_RNA) where: Base-Base interactions energy: -54.111 where: short stacking energy: -46.315 Base-Backbone interact. energy: 0.532 local terms energy: -122.000098 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -583.769806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769806 (E_RNA) where: Base-Base interactions energy: -381.610 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.799 local terms energy: -201.360703 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -584.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479293 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.383 local terms energy: -196.032983 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -503.763760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.763760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763760 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.236 local terms energy: -159.263975 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -507.114380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.114380 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -140.157 Base-Backbone interact. energy: 0.817 local terms energy: -169.086099 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -418.975549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.975549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.975549 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.221 local terms energy: -153.908469 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -24.894 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -451.613258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.613258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613258 (E_RNA) where: Base-Base interactions energy: -291.173 where: short stacking energy: -134.138 Base-Backbone interact. energy: 0.701 local terms energy: -161.141466 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.271 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -371.779939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779939 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.417 local terms energy: -135.400128 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -217.438032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.438032 (E_RNA) where: Base-Base interactions energy: -89.425 where: short stacking energy: -43.648 Base-Backbone interact. energy: -1.169 local terms energy: -126.843398 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: 2.289 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -176.129250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.129250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.129250 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -48.870 Base-Backbone interact. energy: -0.596 local terms energy: -119.064703 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -169.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.320960 (E_RNA) where: Base-Base interactions energy: -55.100 where: short stacking energy: -54.227 Base-Backbone interact. energy: 0.032 local terms energy: -114.253703 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -5.602 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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.029799 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -180.555 Base-Backbone interact. energy: 0.190 local terms energy: -200.123644 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -558.732254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.732254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732254 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -140.949 Base-Backbone interact. energy: 0.547 local terms energy: -185.897177 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -515.396868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.396868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.396868 (E_RNA) where: Base-Base interactions energy: -337.559 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.460 local terms energy: -177.377961 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -39.643 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -481.049158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.049158 (E_RNA) where: Base-Base interactions energy: -310.616 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.602 local terms energy: -169.830813 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -451.369758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.369758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.369758 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -116.504 Base-Backbone interact. energy: -0.749 local terms energy: -166.939490 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -421.189148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.189148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.189148 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.674 local terms energy: -152.912325 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -386.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507979 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.835 local terms energy: -144.548819 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -218.584424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584424 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -63.642 Base-Backbone interact. energy: 3.774 local terms energy: -114.691049 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -153.383324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.383324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.383324 (E_RNA) where: Base-Base interactions energy: -36.109 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.764 local terms energy: -116.510518 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.962 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -163.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.103644 (E_RNA) where: Base-Base interactions energy: -38.273 where: short stacking energy: -30.806 Base-Backbone interact. energy: 0.113 local terms energy: -124.943259 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -614.901213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901213 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -182.318 Base-Backbone interact. energy: 0.641 local terms energy: -200.291416 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -65.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -566.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487821 (E_RNA) where: Base-Base interactions energy: -384.034 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.466 local terms energy: -181.987254 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.812 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -542.112075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.112075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.112075 (E_RNA) where: Base-Base interactions energy: -352.104 where: short stacking energy: -147.990 Base-Backbone interact. energy: 0.078 local terms energy: -190.086307 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -45.505 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -471.513778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.513778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.513778 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -139.990 Base-Backbone interact. energy: 0.688 local terms energy: -164.908747 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -41.903 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -493.839443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.839443 (E_RNA) where: Base-Base interactions energy: -307.006 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.497 local terms energy: -187.330701 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -394.464626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.464626 (E_RNA) where: Base-Base interactions energy: -252.245 where: short stacking energy: -97.762 Base-Backbone interact. energy: 2.848 local terms energy: -145.067697 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -386.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.372160 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -105.366 Base-Backbone interact. energy: 2.230 local terms energy: -138.450483 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -218.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.913332 (E_RNA) where: Base-Base interactions energy: -98.524 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.384 local terms energy: -120.005472 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -169.835062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.835062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.835062 (E_RNA) where: Base-Base interactions energy: -70.084 where: short stacking energy: -48.791 Base-Backbone interact. energy: -0.324 local terms energy: -99.426894 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: 2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -163.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.869062 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -46.439 Base-Backbone interact. energy: -0.165 local terms energy: -105.180584 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.617761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617761 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -188.059 Base-Backbone interact. energy: -0.043 local terms energy: -208.487304 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -64.708 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: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -577.784131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784131 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.467 local terms energy: -179.309484 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -529.737590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737590 (E_RNA) where: Base-Base interactions energy: -360.991 where: short stacking energy: -149.100 Base-Backbone interact. energy: 0.126 local terms energy: -168.872602 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -43.310 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -470.021489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.021489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.021489 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.328 local terms energy: -166.117094 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -45.912 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -481.695379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.695379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.695379 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.400 local terms energy: -179.798782 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -419.595575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.595575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.595575 (E_RNA) where: Base-Base interactions energy: -258.075 where: short stacking energy: -122.099 Base-Backbone interact. energy: 0.238 local terms energy: -161.758807 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -364.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.155259 (E_RNA) where: Base-Base interactions energy: -223.154 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.500 local terms energy: -140.501441 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -15.740 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -192.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.546733 (E_RNA) where: Base-Base interactions energy: -68.579 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.004 local terms energy: -123.963265 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -166.835213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.835213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.835213 (E_RNA) where: Base-Base interactions energy: -48.982 where: short stacking energy: -48.424 Base-Backbone interact. energy: -0.022 local terms energy: -117.830356 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: 5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -179.323056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.323056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.323056 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -53.992 Base-Backbone interact. energy: 5.561 local terms energy: -121.317950 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -593.152482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152482 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -190.052 Base-Backbone interact. energy: -0.105 local terms energy: -194.132875 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -578.822870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822870 (E_RNA) where: Base-Base interactions energy: -390.955 where: short stacking energy: -137.573 Base-Backbone interact. energy: -0.979 local terms energy: -186.888084 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -522.249433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249433 (E_RNA) where: Base-Base interactions energy: -345.047 where: short stacking energy: -138.560 Base-Backbone interact. energy: -0.326 local terms energy: -176.875814 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -462.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097670 (E_RNA) where: Base-Base interactions energy: -300.824 where: short stacking energy: -131.076 Base-Backbone interact. energy: 1.175 local terms energy: -162.448704 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -436.778028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.778028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.778028 (E_RNA) where: Base-Base interactions energy: -284.256 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.543 local terms energy: -153.065767 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -418.272508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.272508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272508 (E_RNA) where: Base-Base interactions energy: -257.141 where: short stacking energy: -110.705 Base-Backbone interact. energy: 0.285 local terms energy: -161.416376 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -32.957 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -326.977347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.977347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.977347 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -84.208 Base-Backbone interact. energy: 1.076 local terms energy: -129.064454 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -13.579 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -162.651528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.651528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.651528 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.965 local terms energy: -109.020991 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -178.326259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.326259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.326259 (E_RNA) where: Base-Base interactions energy: -65.290 where: short stacking energy: -47.828 Base-Backbone interact. energy: 2.322 local terms energy: -115.357795 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -158.782378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.782378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.782378 (E_RNA) where: Base-Base interactions energy: -49.347 where: short stacking energy: -36.312 Base-Backbone interact. energy: -2.201 local terms energy: -107.234465 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -593.264928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.264928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264928 (E_RNA) where: Base-Base interactions energy: -392.591 where: short stacking energy: -173.620 Base-Backbone interact. energy: -0.667 local terms energy: -200.007119 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -26.836 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -564.279239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279239 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.428 local terms energy: -177.834268 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -476.898263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.898263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.898263 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.901 local terms energy: -174.230546 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -34.929 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: 222 Temperature: 1.050000 Total energy: -514.291043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.291043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291043 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -146.379 Base-Backbone interact. energy: -2.138 local terms energy: -173.147341 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -457.173008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.173008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.173008 (E_RNA) where: Base-Base interactions energy: -275.045 where: short stacking energy: -109.336 Base-Backbone interact. energy: -1.387 local terms energy: -180.741608 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -399.964595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964595 (E_RNA) where: Base-Base interactions energy: -244.271 where: short stacking energy: -106.860 Base-Backbone interact. energy: 0.183 local terms energy: -155.876293 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -290.455292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.455292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.455292 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -72.875 Base-Backbone interact. energy: 1.615 local terms energy: -134.444639 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -181.538204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.538204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.538204 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.742 local terms energy: -106.560719 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -175.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.773573 (E_RNA) where: Base-Base interactions energy: -66.469 where: short stacking energy: -55.481 Base-Backbone interact. energy: -1.000 local terms energy: -108.304986 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -167.342729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.342729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.342729 (E_RNA) where: Base-Base interactions energy: -64.367 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.486 local terms energy: -102.489757 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.376227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.376227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376227 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -180.722 Base-Backbone interact. energy: -0.533 local terms energy: -206.904399 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -581.625159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625159 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -147.825 Base-Backbone interact. energy: -1.415 local terms energy: -193.152368 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -21.031 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -472.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756398 (E_RNA) where: Base-Base interactions energy: -308.142 where: short stacking energy: -125.340 Base-Backbone interact. energy: -0.266 local terms energy: -164.348825 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -473.538085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.538085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538085 (E_RNA) where: Base-Base interactions energy: -319.269 where: short stacking energy: -126.589 Base-Backbone interact. energy: 1.563 local terms energy: -155.832473 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -31.840 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -437.133750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.133750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.133750 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.897 local terms energy: -177.134086 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.291 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: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -406.999922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.999922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.999922 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -109.272 Base-Backbone interact. energy: -4.636 local terms energy: -140.232094 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -274.429804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.429804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.429804 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -77.246 Base-Backbone interact. energy: 0.437 local terms energy: -108.867885 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -8.346 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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -173.967252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.967252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.967252 (E_RNA) where: Base-Base interactions energy: -61.569 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.129 local terms energy: -112.269824 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -157.660832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.660832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.660832 (E_RNA) where: Base-Base interactions energy: -54.328 where: short stacking energy: -46.153 Base-Backbone interact. energy: -0.176 local terms energy: -103.156021 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: 4.500 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: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -145.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.961814 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -25.985 Base-Backbone interact. energy: -1.946 local terms energy: -98.466678 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: 12.395 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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -615.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.089743 (E_RNA) where: Base-Base interactions energy: -389.066 where: short stacking energy: -185.707 Base-Backbone interact. energy: -0.005 local terms energy: -226.019049 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -69.112 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -580.264129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264129 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -171.382 Base-Backbone interact. energy: -1.094 local terms energy: -181.371711 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -502.679959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679959 (E_RNA) where: Base-Base interactions energy: -337.415 where: short stacking energy: -130.486 Base-Backbone interact. energy: 0.346 local terms energy: -165.611544 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -455.267311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267311 (E_RNA) where: Base-Base interactions energy: -290.846 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.482 local terms energy: -163.939188 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -440.008823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.008823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.008823 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -127.521 Base-Backbone interact. energy: -0.775 local terms energy: -173.014396 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -421.850224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.850224 (E_RNA) where: Base-Base interactions energy: -271.187 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.852 local terms energy: -149.810309 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -266.113571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.113571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.113571 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -73.177 Base-Backbone interact. energy: -1.146 local terms energy: -120.339347 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -168.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.986680 (E_RNA) where: Base-Base interactions energy: -58.780 where: short stacking energy: -40.488 Base-Backbone interact. energy: -0.836 local terms energy: -109.370925 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: 5.810 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -157.901256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.901256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.901256 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.650 local terms energy: -85.085649 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: 19.632 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -163.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.713445 (E_RNA) where: Base-Base interactions energy: -62.682 where: short stacking energy: -58.950 Base-Backbone interact. energy: -1.277 local terms energy: -99.755101 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -4.095 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.716604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716604 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -186.278 Base-Backbone interact. energy: -0.005 local terms energy: -209.571556 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -62.271 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -583.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142027 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.747 local terms energy: -189.107420 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -48.519 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -524.942537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.942537 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -148.182 Base-Backbone interact. energy: -1.808 local terms energy: -167.650534 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -489.219036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219036 (E_RNA) where: Base-Base interactions energy: -323.978 where: short stacking energy: -121.972 Base-Backbone interact. energy: 0.057 local terms energy: -165.297948 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -417.109387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.109387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.109387 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -105.387 Base-Backbone interact. energy: -1.841 local terms energy: -152.724913 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -27.408 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: 225 Temperature: 1.150000 Total energy: -410.740527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.740527 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.558 local terms energy: -155.053854 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -284.229689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.229689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.229689 (E_RNA) where: Base-Base interactions energy: -158.293 where: short stacking energy: -83.293 Base-Backbone interact. energy: 0.831 local terms energy: -126.767670 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -158.458805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.458805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.458805 (E_RNA) where: Base-Base interactions energy: -43.500 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.001 local terms energy: -114.957814 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: 2.989 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -171.917961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.917961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.917961 (E_RNA) where: Base-Base interactions energy: -48.346 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.818 local terms energy: -122.753503 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -217.079668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.079668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.079668 (E_RNA) where: Base-Base interactions energy: -101.568 where: short stacking energy: -62.042 Base-Backbone interact. energy: 0.133 local terms energy: -115.644355 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -9.255 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.147033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147033 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -193.890 Base-Backbone interact. energy: 0.432 local terms energy: -201.923171 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -65.737 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -560.445540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445540 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -146.398 Base-Backbone interact. energy: -1.131 local terms energy: -185.932856 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.917 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: 226 Temperature: 1.000000 Total energy: -505.146919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.146919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146919 (E_RNA) where: Base-Base interactions energy: -340.922 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.596 local terms energy: -163.629115 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -22.880 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -508.000586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.000586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.000586 (E_RNA) where: Base-Base interactions energy: -330.056 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.570 local terms energy: -177.374025 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -41.737 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -425.569686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.569686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.569686 (E_RNA) where: Base-Base interactions energy: -279.602 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.492 local terms energy: -145.475792 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -397.839364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839364 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -104.588 Base-Backbone interact. energy: -2.699 local terms energy: -151.404283 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -264.883251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.883251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.883251 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -81.298 Base-Backbone interact. energy: 1.779 local terms energy: -117.898482 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -237.933223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.933223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.933223 (E_RNA) where: Base-Base interactions energy: -106.589 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.673 local terms energy: -130.670886 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -14.923 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -208.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.335432 (E_RNA) where: Base-Base interactions energy: -92.654 where: short stacking energy: -52.477 Base-Backbone interact. energy: -0.258 local terms energy: -115.422683 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -163.666597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.666597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.666597 (E_RNA) where: Base-Base interactions energy: -46.746 where: short stacking energy: -38.790 Base-Backbone interact. energy: 0.288 local terms energy: -117.208460 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: 0.862 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -603.897164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897164 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -182.257 Base-Backbone interact. energy: -0.006 local terms energy: -211.870919 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -548.463657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463657 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -136.906 Base-Backbone interact. energy: -1.790 local terms energy: -187.099575 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -536.350923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350923 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -142.881 Base-Backbone interact. energy: 3.543 local terms energy: -181.517060 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -504.311288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.311288 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.598 local terms energy: -164.750910 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -416.733458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.733458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733458 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.193 local terms energy: -153.080362 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.645 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: 227 Temperature: 1.150000 Total energy: -418.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.268347 (E_RNA) where: Base-Base interactions energy: -253.920 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.133 local terms energy: -164.215163 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -271.718558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.718558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.718558 (E_RNA) where: Base-Base interactions energy: -149.428 where: short stacking energy: -64.983 Base-Backbone interact. energy: 0.683 local terms energy: -122.973864 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -249.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.928191 (E_RNA) where: Base-Base interactions energy: -121.651 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.570 local terms energy: -127.706412 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -240.145455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145455 (E_RNA) where: Base-Base interactions energy: -136.688 where: short stacking energy: -61.060 Base-Backbone interact. energy: -1.409 local terms energy: -102.048461 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -155.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.300112 (E_RNA) where: Base-Base interactions energy: -54.058 where: short stacking energy: -41.673 Base-Backbone interact. energy: 4.232 local terms energy: -105.474394 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: 5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.011862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011862 (E_RNA) where: Base-Base interactions energy: -390.624 where: short stacking energy: -181.627 Base-Backbone interact. energy: -0.114 local terms energy: -213.273663 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -61.363 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: 228 Temperature: 0.950000 Total energy: -551.952081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952081 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -156.242 Base-Backbone interact. energy: 0.520 local terms energy: -190.374376 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -509.480348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.480348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480348 (E_RNA) where: Base-Base interactions energy: -332.060 where: short stacking energy: -139.751 Base-Backbone interact. energy: 1.646 local terms energy: -179.065682 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -504.353881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.353881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353881 (E_RNA) where: Base-Base interactions energy: -345.277 where: short stacking energy: -132.193 Base-Backbone interact. energy: -0.169 local terms energy: -158.907741 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -433.035943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.035943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.035943 (E_RNA) where: Base-Base interactions energy: -277.436 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.834 local terms energy: -154.766331 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -395.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757713 (E_RNA) where: Base-Base interactions energy: -246.483 where: short stacking energy: -110.806 Base-Backbone interact. energy: 0.724 local terms energy: -149.998939 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -27.008 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -233.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.058991 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -48.091 Base-Backbone interact. energy: -4.272 local terms energy: -105.875890 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: 7.365 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: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -248.638720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.638720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.638720 (E_RNA) where: Base-Base interactions energy: -129.568 where: short stacking energy: -65.210 Base-Backbone interact. energy: -0.003 local terms energy: -119.068107 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -255.141970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.141970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.141970 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.576 local terms energy: -118.546760 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -156.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.910128 (E_RNA) where: Base-Base interactions energy: -42.430 where: short stacking energy: -30.303 Base-Backbone interact. energy: -0.169 local terms energy: -114.310962 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: 4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.533242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533242 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -189.563 Base-Backbone interact. energy: -0.978 local terms energy: -205.518988 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -567.051668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051668 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -164.831 Base-Backbone interact. energy: 0.295 local terms energy: -180.008069 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -50.206 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -505.993287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993287 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -144.300 Base-Backbone interact. energy: -0.160 local terms energy: -168.629664 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -530.557974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557974 (E_RNA) where: Base-Base interactions energy: -351.418 where: short stacking energy: -141.166 Base-Backbone interact. energy: 0.405 local terms energy: -179.544558 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -413.509984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.509984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.509984 (E_RNA) where: Base-Base interactions energy: -256.198 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.825 local terms energy: -156.486781 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -31.815 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -389.694709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.694709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.694709 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.840 local terms energy: -159.000643 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -264.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.781903 (E_RNA) where: Base-Base interactions energy: -127.645 where: short stacking energy: -82.898 Base-Backbone interact. energy: -2.404 local terms energy: -134.733133 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -235.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.064367 (E_RNA) where: Base-Base interactions energy: -123.674 where: short stacking energy: -52.698 Base-Backbone interact. energy: 1.204 local terms energy: -112.594951 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -224.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.644505 (E_RNA) where: Base-Base interactions energy: -96.962 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.409 local terms energy: -127.273531 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.974 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -163.493261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.493261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.493261 (E_RNA) where: Base-Base interactions energy: -45.590 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.447 local terms energy: -117.456067 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -586.544017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544017 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -177.454 Base-Backbone interact. energy: -0.211 local terms energy: -208.661994 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -60.375 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: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -570.626730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626730 (E_RNA) where: Base-Base interactions energy: -373.692 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.721 local terms energy: -196.213640 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -528.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010521 (E_RNA) where: Base-Base interactions energy: -357.448 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.456 local terms energy: -170.106410 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.731 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -527.706429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706429 (E_RNA) where: Base-Base interactions energy: -357.481 where: short stacking energy: -149.357 Base-Backbone interact. energy: -1.227 local terms energy: -168.998637 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -391.846403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.846403 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.577 local terms energy: -137.626045 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -376.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615543 (E_RNA) where: Base-Base interactions energy: -237.024 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.922 local terms energy: -138.669297 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -273.797305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.797305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.797305 (E_RNA) where: Base-Base interactions energy: -142.420 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.958 local terms energy: -130.419505 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -219.949136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.949136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.949136 (E_RNA) where: Base-Base interactions energy: -94.700 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.712 local terms energy: -124.536709 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -267.074956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074956 (E_RNA) where: Base-Base interactions energy: -119.133 where: short stacking energy: -56.971 Base-Backbone interact. energy: -2.109 local terms energy: -145.833144 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -165.135054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.135054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135054 (E_RNA) where: Base-Base interactions energy: -51.124 where: short stacking energy: -36.173 Base-Backbone interact. energy: -0.836 local terms energy: -113.175377 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -565.823024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.823024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823024 (E_RNA) where: Base-Base interactions energy: -367.025 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.334 local terms energy: -198.463978 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -580.370761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370761 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.242 local terms energy: -193.063785 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -517.674285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.674285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674285 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -134.089 Base-Backbone interact. energy: -1.365 local terms energy: -184.150212 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -36.811 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -497.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411752 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.160 local terms energy: -171.940314 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -401.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.033144 (E_RNA) where: Base-Base interactions energy: -230.787 where: short stacking energy: -100.135 Base-Backbone interact. energy: -0.103 local terms energy: -170.142775 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -31.437 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -403.419231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.419231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.419231 (E_RNA) where: Base-Base interactions energy: -260.873 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.232 local terms energy: -142.314343 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -33.605 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: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -291.760502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.760502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.760502 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.435 local terms energy: -137.627786 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -267.157270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.157270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.157270 (E_RNA) where: Base-Base interactions energy: -135.716 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.822 local terms energy: -130.618590 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -4.840 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: 231 Temperature: 1.300000 Total energy: -217.356946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356946 (E_RNA) where: Base-Base interactions energy: -108.417 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.110 local terms energy: -108.829646 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: 8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -156.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.218032 (E_RNA) where: Base-Base interactions energy: -58.262 where: short stacking energy: -41.272 Base-Backbone interact. energy: 0.626 local terms energy: -98.582469 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: 2.955 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -589.338405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338405 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -160.881 Base-Backbone interact. energy: 2.706 local terms energy: -198.427084 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -53.771 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -549.625694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625694 (E_RNA) where: Base-Base interactions energy: -346.562 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.259 local terms energy: -202.804719 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -52.615 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -523.213868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213868 (E_RNA) where: Base-Base interactions energy: -348.685 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.404 local terms energy: -174.125048 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -39.820 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -519.730643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730643 (E_RNA) where: Base-Base interactions energy: -343.258 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.436 local terms energy: -176.037513 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -408.809667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.809667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.809667 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.837 local terms energy: -152.845160 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -391.372312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.372312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372312 (E_RNA) where: Base-Base interactions energy: -240.620 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.691 local terms energy: -150.061385 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -278.441098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.441098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.441098 (E_RNA) where: Base-Base interactions energy: -149.062 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.952 local terms energy: -128.427808 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -261.703376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703376 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -67.416 Base-Backbone interact. energy: 0.520 local terms energy: -123.529767 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -255.598581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.598581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.598581 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.165 local terms energy: -124.738937 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -13.585 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -166.113776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.113776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.113776 (E_RNA) where: Base-Base interactions energy: -52.246 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.428 local terms energy: -113.439602 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -589.769001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769001 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -156.073 Base-Backbone interact. energy: 2.293 local terms energy: -204.586892 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -50.897 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -561.927729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927729 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -148.089 Base-Backbone interact. energy: 0.879 local terms energy: -189.087154 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -542.508259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.508259 (E_RNA) where: Base-Base interactions energy: -346.472 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.725 local terms energy: -195.311566 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -58.347 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -516.698089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.698089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.698089 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.317 local terms energy: -174.936822 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -399.529834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.529834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.529834 (E_RNA) where: Base-Base interactions energy: -240.399 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.328 local terms energy: -158.802429 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -37.256 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -387.407518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.407518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407518 (E_RNA) where: Base-Base interactions energy: -245.459 where: short stacking energy: -95.265 Base-Backbone interact. energy: -1.278 local terms energy: -140.670514 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -23.974 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -288.420095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.420095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420095 (E_RNA) where: Base-Base interactions energy: -144.501 where: short stacking energy: -74.695 Base-Backbone interact. energy: 4.336 local terms energy: -148.255711 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -22.674 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -251.328136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328136 (E_RNA) where: Base-Base interactions energy: -131.360 where: short stacking energy: -56.801 Base-Backbone interact. energy: -1.575 local terms energy: -118.392454 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -250.791000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.791000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.791000 (E_RNA) where: Base-Base interactions energy: -131.183 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.533 local terms energy: -119.075184 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -155.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.705157 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.564 local terms energy: -104.198243 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -585.696302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696302 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.558 local terms energy: -202.780795 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -566.139708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139708 (E_RNA) where: Base-Base interactions energy: -374.095 where: short stacking energy: -161.880 Base-Backbone interact. energy: -1.078 local terms energy: -190.966327 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -551.759990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759990 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.117 local terms energy: -189.295365 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -503.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723985 (E_RNA) where: Base-Base interactions energy: -335.349 where: short stacking energy: -138.480 Base-Backbone interact. energy: -2.980 local terms energy: -165.394168 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -407.404541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.404541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.404541 (E_RNA) where: Base-Base interactions energy: -242.083 where: short stacking energy: -108.468 Base-Backbone interact. energy: -1.733 local terms energy: -163.588199 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -380.327870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.327870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.327870 (E_RNA) where: Base-Base interactions energy: -232.320 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.091 local terms energy: -147.916608 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -283.873904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.873904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.873904 (E_RNA) where: Base-Base interactions energy: -167.830 where: short stacking energy: -72.205 Base-Backbone interact. energy: 1.930 local terms energy: -117.973466 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -275.952337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.952337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.952337 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -65.378 Base-Backbone interact. energy: 0.914 local terms energy: -120.718986 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -257.157499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.157499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.157499 (E_RNA) where: Base-Base interactions energy: -127.097 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.450 local terms energy: -129.609800 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -166.998885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.998885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998885 (E_RNA) where: Base-Base interactions energy: -53.346 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.505 local terms energy: -113.147728 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.731 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: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -586.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828001 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.670 local terms energy: -197.286910 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -50.727 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -559.280147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280147 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.737 local terms energy: -201.452116 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -34.751 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: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -583.423108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.423108 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.611 local terms energy: -198.413464 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -65.191 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -504.017871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.017871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017871 (E_RNA) where: Base-Base interactions energy: -351.292 where: short stacking energy: -134.922 Base-Backbone interact. energy: -1.515 local terms energy: -151.211065 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -403.263265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.263265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.263265 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -112.584 Base-Backbone interact. energy: 6.235 local terms energy: -156.187267 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -373.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.050771 (E_RNA) where: Base-Base interactions energy: -222.479 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.711 local terms energy: -149.861027 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -283.546088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.546088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.546088 (E_RNA) where: Base-Base interactions energy: -142.896 where: short stacking energy: -75.144 Base-Backbone interact. energy: 0.656 local terms energy: -141.306417 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -283.089360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.089360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.089360 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -68.010 Base-Backbone interact. energy: -1.193 local terms energy: -135.015117 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -13.362 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -192.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.886147 (E_RNA) where: Base-Base interactions energy: -79.719 where: short stacking energy: -44.858 Base-Backbone interact. energy: 3.513 local terms energy: -116.679476 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -156.702700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.702700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.702700 (E_RNA) where: Base-Base interactions energy: -40.017 where: short stacking energy: -33.132 Base-Backbone interact. energy: -1.201 local terms energy: -115.484993 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: 2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -571.722183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722183 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.174 local terms energy: -196.671071 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -30.787 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: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -561.987200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987200 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.670 local terms energy: -196.614429 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -582.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.569674 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -176.308 Base-Backbone interact. energy: -1.216 local terms energy: -199.353154 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -508.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934216 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -136.766 Base-Backbone interact. energy: -0.248 local terms energy: -167.907442 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -397.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836545 (E_RNA) where: Base-Base interactions energy: -244.919 where: short stacking energy: -122.255 Base-Backbone interact. energy: -1.178 local terms energy: -151.739780 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -390.079220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.079220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.079220 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.736 local terms energy: -147.952398 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -283.389501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.389501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.389501 (E_RNA) where: Base-Base interactions energy: -153.388 where: short stacking energy: -81.199 Base-Backbone interact. energy: 0.583 local terms energy: -130.584452 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -254.616075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.616075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.616075 (E_RNA) where: Base-Base interactions energy: -155.753 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.481 local terms energy: -98.382281 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -161.877308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.877308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.877308 (E_RNA) where: Base-Base interactions energy: -55.677 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.613 local terms energy: -105.587801 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -197.694307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.694307 (E_RNA) where: Base-Base interactions energy: -83.684 where: short stacking energy: -35.037 Base-Backbone interact. energy: -0.976 local terms energy: -113.034265 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: 2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -576.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529682 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.226 local terms energy: -187.689423 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -581.418976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418976 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -179.111 Base-Backbone interact. energy: -0.029 local terms energy: -198.887102 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -560.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642186 (E_RNA) where: Base-Base interactions energy: -363.192 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.324 local terms energy: -197.126053 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -465.597119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.597119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.597119 (E_RNA) where: Base-Base interactions energy: -294.565 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.820 local terms energy: -170.212204 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -380.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779726 (E_RNA) where: Base-Base interactions energy: -239.095 where: short stacking energy: -101.252 Base-Backbone interact. energy: 0.378 local terms energy: -142.062855 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -427.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.684729 (E_RNA) where: Base-Base interactions energy: -254.010 where: short stacking energy: -118.872 Base-Backbone interact. energy: -0.889 local terms energy: -172.785729 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -269.859652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.859652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.859652 (E_RNA) where: Base-Base interactions energy: -142.554 where: short stacking energy: -69.350 Base-Backbone interact. energy: -0.523 local terms energy: -126.782919 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -12.288 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: 237 Temperature: 1.250000 Total energy: -257.628539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.628539 (E_RNA) where: Base-Base interactions energy: -135.843 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.452 local terms energy: -121.333662 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -159.733005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.733005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.733005 (E_RNA) where: Base-Base interactions energy: -37.480 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.268 local terms energy: -121.985379 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -6.572 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -158.439926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.439926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.439926 (E_RNA) where: Base-Base interactions energy: -41.370 where: short stacking energy: -32.511 Base-Backbone interact. energy: -0.237 local terms energy: -116.833424 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: 8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -603.903185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.903185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903185 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -185.041 Base-Backbone interact. energy: 0.247 local terms energy: -212.510887 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -66.338 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -561.052528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.052528 (E_RNA) where: Base-Base interactions energy: -376.435 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.302 local terms energy: -184.315456 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -45.665 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -556.813457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813457 (E_RNA) where: Base-Base interactions energy: -364.355 where: short stacking energy: -161.635 Base-Backbone interact. energy: -3.215 local terms energy: -189.243459 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -27.646 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -503.183935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183935 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -122.076 Base-Backbone interact. energy: 1.661 local terms energy: -173.874746 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.607 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -411.528109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.528109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.528109 (E_RNA) where: Base-Base interactions energy: -238.522 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.303 local terms energy: -172.703148 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -30.961 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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -405.714676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.714676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.714676 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -102.121 Base-Backbone interact. energy: 0.307 local terms energy: -159.982274 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -289.585125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.585125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.585125 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -81.749 Base-Backbone interact. energy: 3.123 local terms energy: -117.718612 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -271.527637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527637 (E_RNA) where: Base-Base interactions energy: -144.217 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.339 local terms energy: -126.971719 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -170.081331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.081331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.081331 (E_RNA) where: Base-Base interactions energy: -55.261 where: short stacking energy: -51.676 Base-Backbone interact. energy: -0.276 local terms energy: -114.544163 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -161.017506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.017506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.017506 (E_RNA) where: Base-Base interactions energy: -47.589 where: short stacking energy: -34.474 Base-Backbone interact. energy: -1.124 local terms energy: -112.303857 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088291 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -188.183 Base-Backbone interact. energy: -0.011 local terms energy: -199.178781 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -26.511 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -574.005421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005421 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.527 local terms energy: -186.192200 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -539.258328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258328 (E_RNA) where: Base-Base interactions energy: -349.034 where: short stacking energy: -138.476 Base-Backbone interact. energy: -0.459 local terms energy: -189.765166 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -27.816 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -510.010847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.010847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.010847 (E_RNA) where: Base-Base interactions energy: -339.100 where: short stacking energy: -130.863 Base-Backbone interact. energy: -0.573 local terms energy: -170.338296 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -392.422082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422082 (E_RNA) where: Base-Base interactions energy: -239.972 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.310 local terms energy: -152.140804 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -425.033636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.033636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033636 (E_RNA) where: Base-Base interactions energy: -264.103 where: short stacking energy: -102.508 Base-Backbone interact. energy: -1.259 local terms energy: -159.671943 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -279.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503409 (E_RNA) where: Base-Base interactions energy: -146.415 where: short stacking energy: -64.812 Base-Backbone interact. energy: -2.198 local terms energy: -130.890858 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -274.216108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.216108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.216108 (E_RNA) where: Base-Base interactions energy: -145.967 where: short stacking energy: -75.468 Base-Backbone interact. energy: 0.274 local terms energy: -128.523955 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -8.015 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -178.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.811321 (E_RNA) where: Base-Base interactions energy: -88.283 where: short stacking energy: -57.989 Base-Backbone interact. energy: 1.064 local terms energy: -91.591712 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: 1.873 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -153.365094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.365094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365094 (E_RNA) where: Base-Base interactions energy: -63.675 where: short stacking energy: -50.680 Base-Backbone interact. energy: 1.312 local terms energy: -91.002773 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.157747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.157747 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.308 local terms energy: -205.782002 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -572.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881584 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.747 local terms energy: -199.772867 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -519.570714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570714 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.977 local terms energy: -164.242090 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -536.140352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.140352 (E_RNA) where: Base-Base interactions energy: -356.479 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.472 local terms energy: -179.189568 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -429.804633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.804633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.804633 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.381 local terms energy: -157.425055 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -394.814658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.814658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.814658 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -94.544 Base-Backbone interact. energy: -1.193 local terms energy: -136.472047 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.872 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -279.664619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.664619 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -81.218 Base-Backbone interact. energy: -1.334 local terms energy: -132.684754 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -242.061112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.061112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.061112 (E_RNA) where: Base-Base interactions energy: -128.705 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.931 local terms energy: -112.425389 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -7.485 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -165.191466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.191466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.191466 (E_RNA) where: Base-Base interactions energy: -75.836 where: short stacking energy: -44.767 Base-Backbone interact. energy: -1.650 local terms energy: -87.705153 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: 4.918 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: 240 Temperature: 1.350000 Total energy: -142.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.990244 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -27.414 Base-Backbone interact. energy: -1.633 local terms energy: -88.898949 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: 7.414 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -585.639200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639200 (E_RNA) where: Base-Base interactions energy: -370.923 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.039 local terms energy: -214.677210 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -65.565 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -565.013160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013160 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -151.384 Base-Backbone interact. energy: 0.720 local terms energy: -188.186481 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -54.773 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -518.415192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415192 (E_RNA) where: Base-Base interactions energy: -349.744 where: short stacking energy: -146.146 Base-Backbone interact. energy: -1.410 local terms energy: -167.260746 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -520.324919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.324919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324919 (E_RNA) where: Base-Base interactions energy: -347.434 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.499 local terms energy: -172.391360 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -437.654540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654540 (E_RNA) where: Base-Base interactions energy: -288.765 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.514 local terms energy: -148.375806 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -399.842417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842417 (E_RNA) where: Base-Base interactions energy: -238.695 where: short stacking energy: -114.777 Base-Backbone interact. energy: 0.020 local terms energy: -161.167194 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -291.848310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.848310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.848310 (E_RNA) where: Base-Base interactions energy: -172.102 where: short stacking energy: -71.229 Base-Backbone interact. energy: -0.856 local terms energy: -118.890352 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -277.694856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.694856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.694856 (E_RNA) where: Base-Base interactions energy: -169.207 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.007 local terms energy: -108.480082 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -16.226 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -169.516244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.516244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.516244 (E_RNA) where: Base-Base interactions energy: -46.025 where: short stacking energy: -38.940 Base-Backbone interact. energy: -1.289 local terms energy: -122.202314 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: 2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -161.901927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.901927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.901927 (E_RNA) where: Base-Base interactions energy: -50.222 where: short stacking energy: -30.389 Base-Backbone interact. energy: 0.520 local terms energy: -112.199303 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.073880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073880 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -179.513 Base-Backbone interact. energy: -0.010 local terms energy: -212.452354 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -65.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -572.670056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670056 (E_RNA) where: Base-Base interactions energy: -381.954 where: short stacking energy: -142.369 Base-Backbone interact. energy: 0.176 local terms energy: -190.891490 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -25.762 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -543.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.209978 (E_RNA) where: Base-Base interactions energy: -356.487 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.565 local terms energy: -186.158451 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -492.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.963110 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -134.489 Base-Backbone interact. energy: 0.567 local terms energy: -176.041071 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -431.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.708585 (E_RNA) where: Base-Base interactions energy: -276.796 where: short stacking energy: -112.085 Base-Backbone interact. energy: -2.619 local terms energy: -152.293771 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -407.107336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.107336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.107336 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.284 local terms energy: -140.922725 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -34.627 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -280.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.961931 (E_RNA) where: Base-Base interactions energy: -150.415 where: short stacking energy: -70.235 Base-Backbone interact. energy: -1.045 local terms energy: -129.501800 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -287.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.147046 (E_RNA) where: Base-Base interactions energy: -147.897 where: short stacking energy: -75.246 Base-Backbone interact. energy: 0.536 local terms energy: -139.786138 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -178.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.093704 (E_RNA) where: Base-Base interactions energy: -52.114 where: short stacking energy: -52.114 Base-Backbone interact. energy: 0.046 local terms energy: -126.026178 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -11.202 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -158.173554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.173554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.173554 (E_RNA) where: Base-Base interactions energy: -64.023 where: short stacking energy: -38.363 Base-Backbone interact. energy: 0.121 local terms energy: -94.271450 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -594.580625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.580625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580625 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -182.510 Base-Backbone interact. energy: -1.016 local terms energy: -203.087553 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -63.178 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: 243 Temperature: 0.950000 Total energy: -563.106584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106584 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.672 local terms energy: -189.669914 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -535.680407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680407 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -157.412 Base-Backbone interact. energy: -1.177 local terms energy: -168.707824 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -41.434 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: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -489.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.274423 (E_RNA) where: Base-Base interactions energy: -314.417 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.760 local terms energy: -174.097864 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -439.697133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.697133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.697133 (E_RNA) where: Base-Base interactions energy: -279.401 where: short stacking energy: -119.413 Base-Backbone interact. energy: 0.086 local terms energy: -160.382757 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.961 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -388.892333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892333 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -105.445 Base-Backbone interact. energy: 0.386 local terms energy: -138.674363 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -319.324033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.324033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.324033 (E_RNA) where: Base-Base interactions energy: -181.211 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.942 local terms energy: -137.170363 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -274.852573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.852573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.852573 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -72.009 Base-Backbone interact. energy: -2.341 local terms energy: -122.212146 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -160.567328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.567328 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.593 local terms energy: -117.584797 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.531 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: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -153.070962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.070962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.070962 (E_RNA) where: Base-Base interactions energy: -40.058 where: short stacking energy: -38.430 Base-Backbone interact. energy: 2.604 local terms energy: -115.616563 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473870 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.593 local terms energy: -206.567475 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -67.067 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: 244 Temperature: 0.950000 Total energy: -565.674576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674576 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -163.765 Base-Backbone interact. energy: -1.190 local terms energy: -200.955719 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.987 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -535.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217757 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.304 local terms energy: -185.996367 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -465.429128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.429128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.429128 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -126.428 Base-Backbone interact. energy: 0.390 local terms energy: -163.235182 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -487.406024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.406024 (E_RNA) where: Base-Base interactions energy: -329.063 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.448 local terms energy: -157.894598 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -45.383 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -388.776309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776309 (E_RNA) where: Base-Base interactions energy: -238.365 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.622 local terms energy: -149.789343 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -319.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.245601 (E_RNA) where: Base-Base interactions energy: -182.720 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.564 local terms energy: -135.961829 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -253.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.418885 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.508 local terms energy: -133.172148 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -167.099224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.099224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.099224 (E_RNA) where: Base-Base interactions energy: -62.063 where: short stacking energy: -40.236 Base-Backbone interact. energy: -0.758 local terms energy: -104.278515 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.512 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: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -166.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.590185 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -33.062 Base-Backbone interact. energy: 0.258 local terms energy: -103.023696 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -0.384 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: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -592.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938009 (E_RNA) where: Base-Base interactions energy: -382.461 where: short stacking energy: -182.227 Base-Backbone interact. energy: -0.022 local terms energy: -210.455429 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -562.125327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.125327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.125327 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.506 local terms energy: -191.721565 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -527.639300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.639300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.639300 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.081 local terms energy: -184.311399 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -464.459761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.459761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459761 (E_RNA) where: Base-Base interactions energy: -306.082 where: short stacking energy: -124.755 Base-Backbone interact. energy: 0.289 local terms energy: -158.666811 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -461.247810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247810 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -127.577 Base-Backbone interact. energy: -0.702 local terms energy: -160.864491 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -394.635409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.635409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635409 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.533 local terms energy: -136.802458 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -363.802675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.802675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.802675 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -93.308 Base-Backbone interact. energy: 5.955 local terms energy: -146.629234 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -277.401889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401889 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -79.467 Base-Backbone interact. energy: 0.183 local terms energy: -125.998450 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -180.577197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.577197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.577197 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -49.486 Base-Backbone interact. energy: -0.783 local terms energy: -110.597192 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -4.586 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: 245 Temperature: 1.350000 Total energy: -168.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.555654 (E_RNA) where: Base-Base interactions energy: -56.462 where: short stacking energy: -45.129 Base-Backbone interact. energy: 0.477 local terms energy: -112.570923 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: 2.024 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732304 (E_RNA) where: Base-Base interactions energy: -395.714 where: short stacking energy: -178.269 Base-Backbone interact. energy: -0.791 local terms energy: -207.227241 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -561.808170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808170 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.295 local terms energy: -191.703532 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -50.061 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: 246 Temperature: 1.000000 Total energy: -524.129945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.129945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129945 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -136.218 Base-Backbone interact. energy: 1.217 local terms energy: -176.706953 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -468.742868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.742868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.742868 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -129.825 Base-Backbone interact. energy: 1.203 local terms energy: -171.396124 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -463.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.147194 (E_RNA) where: Base-Base interactions energy: -292.727 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.044 local terms energy: -170.375438 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -395.040516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.040516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.040516 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -114.953 Base-Backbone interact. energy: -1.351 local terms energy: -153.252148 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -362.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168718 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -100.588 Base-Backbone interact. energy: 0.908 local terms energy: -150.129494 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -270.424891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.424891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.424891 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.021 local terms energy: -125.966039 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -164.519841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.519841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.519841 (E_RNA) where: Base-Base interactions energy: -53.946 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.472 local terms energy: -110.101832 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: 9.897 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: 246 Temperature: 1.350000 Total energy: -151.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.123079 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -42.259 Base-Backbone interact. energy: 1.444 local terms energy: -105.570991 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: 9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249078 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -186.208 Base-Backbone interact. energy: -0.005 local terms energy: -207.546677 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -562.497825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497825 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -160.244 Base-Backbone interact. energy: 0.001 local terms energy: -193.103539 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -50.294 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: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -539.713523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.713523 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.282 local terms energy: -168.881800 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -20.242 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -464.110437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.110437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.110437 (E_RNA) where: Base-Base interactions energy: -298.274 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.232 local terms energy: -165.603490 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -34.862 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -475.522060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522060 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.593 local terms energy: -157.117409 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -34.749 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -381.127700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.127700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127700 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -111.278 Base-Backbone interact. energy: 3.319 local terms energy: -142.210515 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -365.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.189942 (E_RNA) where: Base-Base interactions energy: -218.104 where: short stacking energy: -95.608 Base-Backbone interact. energy: 1.679 local terms energy: -148.765375 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -16.047 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -279.324446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.324446 (E_RNA) where: Base-Base interactions energy: -152.263 where: short stacking energy: -67.782 Base-Backbone interact. energy: -1.952 local terms energy: -125.109262 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -168.297743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.297743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.297743 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.929 local terms energy: -111.602669 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: 2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -147.168889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.168889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.168889 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -48.130 Base-Backbone interact. energy: 6.995 local terms energy: -95.305914 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -18.708 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: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -600.898260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.898260 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.560 local terms energy: -213.858480 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -61.584 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -545.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.540295 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.740 local terms energy: -186.772499 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -45.150 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: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -534.944045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.944045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944045 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.146 local terms energy: -169.785604 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -46.856 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -486.746253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.746253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.746253 (E_RNA) where: Base-Base interactions energy: -312.703 where: short stacking energy: -142.395 Base-Backbone interact. energy: -1.043 local terms energy: -173.000677 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -472.309040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.309040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.309040 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -119.575 Base-Backbone interact. energy: -1.246 local terms energy: -155.524503 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -384.261638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261638 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -113.220 Base-Backbone interact. energy: 0.162 local terms energy: -146.229519 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -27.811 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: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -371.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.424730 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.211 local terms energy: -131.204260 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -248.108436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.108436 (E_RNA) where: Base-Base interactions energy: -124.191 where: short stacking energy: -68.466 Base-Backbone interact. energy: -1.726 local terms energy: -122.190989 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -168.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.995464 (E_RNA) where: Base-Base interactions energy: -56.971 where: short stacking energy: -56.971 Base-Backbone interact. energy: 2.298 local terms energy: -114.322368 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -154.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.994510 (E_RNA) where: Base-Base interactions energy: -58.796 where: short stacking energy: -39.791 Base-Backbone interact. energy: -1.187 local terms energy: -95.011630 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: 12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.246183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246183 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -180.616 Base-Backbone interact. energy: -0.492 local terms energy: -209.324782 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -543.499271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499271 (E_RNA) where: Base-Base interactions energy: -356.391 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.285 local terms energy: -186.822838 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -532.505385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.505385 (E_RNA) where: Base-Base interactions energy: -361.594 where: short stacking energy: -147.129 Base-Backbone interact. energy: -0.344 local terms energy: -170.568038 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -454.723226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.723226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.723226 (E_RNA) where: Base-Base interactions energy: -294.774 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.589 local terms energy: -159.360066 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -478.629641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.629641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.629641 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -124.143 Base-Backbone interact. energy: 0.212 local terms energy: -182.829888 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -40.240 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: 249 Temperature: 1.150000 Total energy: -394.833867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833867 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.132 local terms energy: -161.232214 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -383.711226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.711226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.711226 (E_RNA) where: Base-Base interactions energy: -226.713 where: short stacking energy: -98.055 Base-Backbone interact. energy: -0.379 local terms energy: -156.619468 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -176.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.175668 (E_RNA) where: Base-Base interactions energy: -57.116 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.962 local terms energy: -118.097613 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -170.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.730219 (E_RNA) where: Base-Base interactions energy: -50.623 where: short stacking energy: -30.180 Base-Backbone interact. energy: -0.483 local terms energy: -119.623882 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -156.326134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.326134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.326134 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -50.496 Base-Backbone interact. energy: 2.266 local terms energy: -94.173348 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -602.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231669 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -190.624 Base-Backbone interact. energy: -0.300 local terms energy: -196.524131 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -27.770 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -525.146039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146039 (E_RNA) where: Base-Base interactions energy: -355.341 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.216 local terms energy: -169.588872 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.896 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -541.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056062 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.605 local terms energy: -176.022864 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -464.459835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.459835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.459835 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.272 local terms energy: -159.796814 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -453.036228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.036228 (E_RNA) where: Base-Base interactions energy: -293.382 where: short stacking energy: -122.056 Base-Backbone interact. energy: -1.197 local terms energy: -158.457144 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -393.331456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.331456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.331456 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.049 local terms energy: -153.534835 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -386.803950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.803950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.803950 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -103.221 Base-Backbone interact. energy: -1.622 local terms energy: -146.847172 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -27.826 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -164.571469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.571469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.571469 (E_RNA) where: Base-Base interactions energy: -46.599 where: short stacking energy: -42.267 Base-Backbone interact. energy: -0.935 local terms energy: -117.037389 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -16.113 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: 250 Temperature: 1.300000 Total energy: -162.722815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.722815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.722815 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -45.284 Base-Backbone interact. energy: 1.941 local terms energy: -115.351312 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -6.685 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -162.274849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.274849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.274849 (E_RNA) where: Base-Base interactions energy: -54.086 where: short stacking energy: -45.206 Base-Backbone interact. energy: -0.247 local terms energy: -107.942041 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -1.233 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -603.148747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148747 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -185.239 Base-Backbone interact. energy: -0.344 local terms energy: -211.490224 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -62.769 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: 251 Temperature: 0.950000 Total energy: -544.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406673 (E_RNA) where: Base-Base interactions energy: -354.837 where: short stacking energy: -144.421 Base-Backbone interact. energy: 0.425 local terms energy: -189.994045 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -51.053 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -530.103995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.103995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103995 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -139.994 Base-Backbone interact. energy: -0.688 local terms energy: -169.717772 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -488.349355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349355 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.310 local terms energy: -166.714659 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -450.617077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.617077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.617077 (E_RNA) where: Base-Base interactions energy: -281.355 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.638 local terms energy: -168.624087 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -415.770744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.770744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.770744 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.521 local terms energy: -156.422029 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -371.293460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.293460 (E_RNA) where: Base-Base interactions energy: -225.667 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.623 local terms energy: -145.003902 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -28.015 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -173.673574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.673574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.673574 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -41.650 Base-Backbone interact. energy: 0.159 local terms energy: -109.642665 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: 5.018 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: 251 Temperature: 1.300000 Total energy: -185.778971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.778971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.778971 (E_RNA) where: Base-Base interactions energy: -62.558 where: short stacking energy: -43.518 Base-Backbone interact. energy: -0.253 local terms energy: -122.968037 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: 6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -166.845758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.845758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.845758 (E_RNA) where: Base-Base interactions energy: -54.457 where: short stacking energy: -42.031 Base-Backbone interact. energy: 2.218 local terms energy: -114.607238 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746551 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -180.007 Base-Backbone interact. energy: -0.108 local terms energy: -209.329528 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -563.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534996 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -152.885 Base-Backbone interact. energy: 2.546 local terms energy: -193.416819 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -524.552370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.552370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552370 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -140.849 Base-Backbone interact. energy: 0.660 local terms energy: -174.775912 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -484.193565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.193565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193565 (E_RNA) where: Base-Base interactions energy: -298.475 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.030 local terms energy: -185.688918 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -460.846823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.846823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.846823 (E_RNA) where: Base-Base interactions energy: -304.328 where: short stacking energy: -132.798 Base-Backbone interact. energy: -0.125 local terms energy: -156.394060 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -37.932 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -431.048664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.048664 (E_RNA) where: Base-Base interactions energy: -278.803 where: short stacking energy: -122.849 Base-Backbone interact. energy: 0.385 local terms energy: -152.630724 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -319.368010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.368010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.368010 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.555 local terms energy: -138.823479 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.939 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -181.131828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.131828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.131828 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.584 local terms energy: -118.602956 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.672 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -161.336102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.336102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.336102 (E_RNA) where: Base-Base interactions energy: -55.827 where: short stacking energy: -53.195 Base-Backbone interact. energy: 0.418 local terms energy: -105.926879 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -152.063268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.063268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.063268 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -38.829 Base-Backbone interact. energy: 0.468 local terms energy: -101.837749 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: 8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368480 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -181.719 Base-Backbone interact. energy: 0.127 local terms energy: -199.088778 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -548.606126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606126 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.440 local terms energy: -173.311997 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -526.001371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.001371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.001371 (E_RNA) where: Base-Base interactions energy: -352.999 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.075 local terms energy: -172.927442 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -24.221 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -509.768776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.768776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.768776 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -129.120 Base-Backbone interact. energy: 0.883 local terms energy: -183.433999 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -453.033922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.033922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.033922 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -120.162 Base-Backbone interact. energy: 0.183 local terms energy: -163.828246 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -437.082211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.082211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.082211 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.286 local terms energy: -155.622708 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -331.436700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.436700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.436700 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -92.036 Base-Backbone interact. energy: 0.699 local terms energy: -136.801350 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -18.554 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -171.404562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.404562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.404562 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -31.999 Base-Backbone interact. energy: 0.599 local terms energy: -130.968527 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: 3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -172.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.092989 (E_RNA) where: Base-Base interactions energy: -65.940 where: short stacking energy: -36.205 Base-Backbone interact. energy: -1.830 local terms energy: -104.323493 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -12.418 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -141.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508392 (E_RNA) where: Base-Base interactions energy: -33.785 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.344 local terms energy: -107.379581 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.686 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.384718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384718 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -187.145 Base-Backbone interact. energy: 0.524 local terms energy: -207.129973 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -64.021 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -553.969721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.969721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969721 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -141.676 Base-Backbone interact. energy: -1.684 local terms energy: -179.314143 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -41.882 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -512.816710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.816710 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.947 local terms energy: -170.817970 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -480.699194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.699194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.699194 (E_RNA) where: Base-Base interactions energy: -309.689 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.316 local terms energy: -170.694371 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -450.916293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.916293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916293 (E_RNA) where: Base-Base interactions energy: -305.593 where: short stacking energy: -123.535 Base-Backbone interact. energy: 0.783 local terms energy: -146.105661 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -29.416 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -422.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.724431 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.613 local terms energy: -152.780503 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -22.772 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -324.675971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.675971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.675971 (E_RNA) where: Base-Base interactions energy: -188.051 where: short stacking energy: -86.691 Base-Backbone interact. energy: 0.083 local terms energy: -136.707324 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -166.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.616148 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -39.667 Base-Backbone interact. energy: 1.897 local terms energy: -114.463778 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: 6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -153.455845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.455845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.455845 (E_RNA) where: Base-Base interactions energy: -51.899 where: short stacking energy: -39.902 Base-Backbone interact. energy: -1.262 local terms energy: -100.295645 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -1.871 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -158.330533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.330533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.330533 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.477 local terms energy: -101.710622 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -596.264344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264344 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -184.294 Base-Backbone interact. energy: -0.467 local terms energy: -206.271882 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -558.867046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.867046 (E_RNA) where: Base-Base interactions energy: -374.834 where: short stacking energy: -142.325 Base-Backbone interact. energy: -1.909 local terms energy: -182.123952 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -42.194 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: -498.006093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.006093 (E_RNA) where: Base-Base interactions energy: -313.550 where: short stacking energy: -130.224 Base-Backbone interact. energy: 0.775 local terms energy: -185.231255 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -41.071 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -482.333856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.333856 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -127.738 Base-Backbone interact. energy: -1.251 local terms energy: -180.247670 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -469.351540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351540 (E_RNA) where: Base-Base interactions energy: -305.753 where: short stacking energy: -129.601 Base-Backbone interact. energy: 0.099 local terms energy: -163.696979 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -38.639 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: 255 Temperature: 1.150000 Total energy: -425.139307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.139307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.139307 (E_RNA) where: Base-Base interactions energy: -278.885 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.115 local terms energy: -146.138891 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -316.601936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.601936 (E_RNA) where: Base-Base interactions energy: -177.992 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.498 local terms energy: -138.111782 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -14.101 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -168.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.928270 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -35.016 Base-Backbone interact. energy: 0.335 local terms energy: -115.935070 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: 4.536 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -166.275430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275430 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -37.316 Base-Backbone interact. energy: -1.167 local terms energy: -100.630039 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 8.281 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: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -145.537585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.537585 (E_RNA) where: Base-Base interactions energy: -49.872 where: short stacking energy: -42.601 Base-Backbone interact. energy: 0.573 local terms energy: -96.239272 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 4.179 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -603.437088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.437088 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -177.554 Base-Backbone interact. energy: -0.486 local terms energy: -219.221428 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -546.628446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628446 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.566 local terms energy: -183.231102 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -501.653605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.653605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.653605 (E_RNA) where: Base-Base interactions energy: -329.330 where: short stacking energy: -136.609 Base-Backbone interact. energy: -2.810 local terms energy: -169.514011 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -489.487073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487073 (E_RNA) where: Base-Base interactions energy: -325.681 where: short stacking energy: -128.682 Base-Backbone interact. energy: 1.384 local terms energy: -165.189919 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -462.190413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.190413 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.183 local terms energy: -168.060931 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -426.674490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.674490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.674490 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.572 local terms energy: -168.193838 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.630 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: 256 Temperature: 1.200000 Total energy: -333.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.317919 (E_RNA) where: Base-Base interactions energy: -190.599 where: short stacking energy: -90.621 Base-Backbone interact. energy: 0.053 local terms energy: -142.771808 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -169.080070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.080070 (E_RNA) where: Base-Base interactions energy: -44.185 where: short stacking energy: -41.430 Base-Backbone interact. energy: -0.133 local terms energy: -124.762080 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -173.248215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.248215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.248215 (E_RNA) where: Base-Base interactions energy: -55.049 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.715 local terms energy: -117.484012 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -143.103199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.103199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.103199 (E_RNA) where: Base-Base interactions energy: -54.489 where: short stacking energy: -40.114 Base-Backbone interact. energy: -0.834 local terms energy: -87.780529 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 7.687 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -608.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627444 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -183.436 Base-Backbone interact. energy: 2.102 local terms energy: -210.517696 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -59.910 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -525.140071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.140071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.140071 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -153.531 Base-Backbone interact. energy: 0.145 local terms energy: -173.923292 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -558.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618172 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.953 local terms energy: -185.578262 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -481.563710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.563710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.563710 (E_RNA) where: Base-Base interactions energy: -322.707 where: short stacking energy: -131.443 Base-Backbone interact. energy: 0.426 local terms energy: -159.282032 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -483.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.756217 (E_RNA) where: Base-Base interactions energy: -309.728 where: short stacking energy: -122.912 Base-Backbone interact. energy: -0.444 local terms energy: -173.584674 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -448.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.781016 (E_RNA) where: Base-Base interactions energy: -283.374 where: short stacking energy: -116.481 Base-Backbone interact. energy: 0.476 local terms energy: -165.883044 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -323.975055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.975055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.975055 (E_RNA) where: Base-Base interactions energy: -190.388 where: short stacking energy: -88.615 Base-Backbone interact. energy: 1.296 local terms energy: -134.883138 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -182.047677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.047677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.047677 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -46.178 Base-Backbone interact. energy: -1.072 local terms energy: -118.284852 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -169.991437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.991437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.991437 (E_RNA) where: Base-Base interactions energy: -53.705 where: short stacking energy: -40.580 Base-Backbone interact. energy: -2.099 local terms energy: -114.187767 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -158.573152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.573152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.573152 (E_RNA) where: Base-Base interactions energy: -52.394 where: short stacking energy: -44.287 Base-Backbone interact. energy: -0.084 local terms energy: -106.095241 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.105378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105378 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -192.644 Base-Backbone interact. energy: -0.047 local terms energy: -203.057453 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -62.225 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: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -533.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425988 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -146.338 Base-Backbone interact. energy: 2.743 local terms energy: -179.341907 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -523.754115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754115 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.308 local terms energy: -178.616528 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -22.601 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -457.790364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.790364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.790364 (E_RNA) where: Base-Base interactions energy: -299.241 where: short stacking energy: -116.747 Base-Backbone interact. energy: -1.895 local terms energy: -156.654248 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -467.755844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.755844 (E_RNA) where: Base-Base interactions energy: -305.213 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.993 local terms energy: -161.548900 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -36.736 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -445.295232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.295232 (E_RNA) where: Base-Base interactions energy: -274.670 where: short stacking energy: -117.818 Base-Backbone interact. energy: -3.709 local terms energy: -166.916351 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -325.335762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.335762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.335762 (E_RNA) where: Base-Base interactions energy: -192.755 where: short stacking energy: -87.737 Base-Backbone interact. energy: 3.463 local terms energy: -136.043952 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.389 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: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -195.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713863 (E_RNA) where: Base-Base interactions energy: -62.706 where: short stacking energy: -50.653 Base-Backbone interact. energy: 1.628 local terms energy: -134.635961 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -161.949960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.949960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.949960 (E_RNA) where: Base-Base interactions energy: -62.190 where: short stacking energy: -47.381 Base-Backbone interact. energy: 1.712 local terms energy: -101.471385 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -6.978 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -173.640548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.640548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.640548 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -38.484 Base-Backbone interact. energy: -0.582 local terms energy: -111.421981 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -620.100186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.100186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.100186 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.406 local terms energy: -214.278469 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -518.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.288689 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.288 local terms energy: -180.023013 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -492.476885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476885 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -120.991 Base-Backbone interact. energy: -1.541 local terms energy: -172.641734 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -483.203895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.203895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.203895 (E_RNA) where: Base-Base interactions energy: -308.183 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.195 local terms energy: -174.826594 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -472.941319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941319 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -116.393 Base-Backbone interact. energy: 0.375 local terms energy: -176.170252 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.700 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: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -437.275995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.275995 (E_RNA) where: Base-Base interactions energy: -290.993 where: short stacking energy: -115.962 Base-Backbone interact. energy: 2.948 local terms energy: -149.230839 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -351.663458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.663458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.663458 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -93.741 Base-Backbone interact. energy: -1.335 local terms energy: -151.884800 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -176.867137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.867137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.867137 (E_RNA) where: Base-Base interactions energy: -55.438 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.990 local terms energy: -120.438627 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -2.856 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -167.288913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.288913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.288913 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.164 local terms energy: -108.389201 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -156.546092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.546092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.546092 (E_RNA) where: Base-Base interactions energy: -52.700 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.256 local terms energy: -103.589883 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: 8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.979380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979380 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -189.434 Base-Backbone interact. energy: -0.138 local terms energy: -201.143763 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -61.860 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -542.536329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.536329 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.805 local terms energy: -175.364232 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -42.398 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -482.905073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.905073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905073 (E_RNA) where: Base-Base interactions energy: -324.879 where: short stacking energy: -124.215 Base-Backbone interact. energy: 1.292 local terms energy: -159.317951 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -30.210 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -503.202780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.202780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.202780 (E_RNA) where: Base-Base interactions energy: -336.145 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.848 local terms energy: -166.210038 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -455.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.289479 (E_RNA) where: Base-Base interactions energy: -283.901 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.720 local terms energy: -170.668029 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -414.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.655603 (E_RNA) where: Base-Base interactions energy: -249.897 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.668 local terms energy: -164.090359 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -332.574563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.574563 (E_RNA) where: Base-Base interactions energy: -205.808 where: short stacking energy: -93.768 Base-Backbone interact. energy: -0.303 local terms energy: -126.462912 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -178.545122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.545122 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.316 local terms energy: -109.606124 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -177.249803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.249803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.249803 (E_RNA) where: Base-Base interactions energy: -76.360 where: short stacking energy: -39.529 Base-Backbone interact. energy: -2.790 local terms energy: -98.099942 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: 2.037 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -150.301404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.301404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.301404 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -41.750 Base-Backbone interact. energy: -1.471 local terms energy: -103.120391 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -3.744 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.658427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658427 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -183.674 Base-Backbone interact. energy: -0.005 local terms energy: -210.096778 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -549.136247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136247 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.294 local terms energy: -182.347734 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -513.173061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.173061 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.311 local terms energy: -168.074952 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.319 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -484.078085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.078085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.078085 (E_RNA) where: Base-Base interactions energy: -320.928 where: short stacking energy: -122.707 Base-Backbone interact. energy: -0.306 local terms energy: -162.843814 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -450.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826325 (E_RNA) where: Base-Base interactions energy: -286.712 where: short stacking energy: -124.592 Base-Backbone interact. energy: 0.596 local terms energy: -164.709929 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -429.953987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.953987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953987 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -118.828 Base-Backbone interact. energy: -1.338 local terms energy: -157.263807 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -336.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681466 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -94.755 Base-Backbone interact. energy: -0.362 local terms energy: -150.399965 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -175.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.516460 (E_RNA) where: Base-Base interactions energy: -65.244 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.434 local terms energy: -109.838365 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -179.032981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.032981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.032981 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -47.879 Base-Backbone interact. energy: 1.513 local terms energy: -116.668955 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -155.434966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.434966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.434966 (E_RNA) where: Base-Base interactions energy: -43.081 where: short stacking energy: -30.599 Base-Backbone interact. energy: -0.324 local terms energy: -112.029948 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: 3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.222435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.222435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222435 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -188.808 Base-Backbone interact. energy: -0.294 local terms energy: -210.692464 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -30.864 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: 262 Temperature: 0.950000 Total energy: -551.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804730 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -148.279 Base-Backbone interact. energy: -0.283 local terms energy: -185.406855 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -42.457 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -501.747629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.747629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.747629 (E_RNA) where: Base-Base interactions energy: -327.146 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.661 local terms energy: -173.941233 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -502.415682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415682 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.818 local terms energy: -172.992841 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -445.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.297475 (E_RNA) where: Base-Base interactions energy: -282.730 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.741 local terms energy: -161.825814 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -436.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370858 (E_RNA) where: Base-Base interactions energy: -292.552 where: short stacking energy: -129.539 Base-Backbone interact. energy: -2.387 local terms energy: -141.432435 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -335.609467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.609467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.609467 (E_RNA) where: Base-Base interactions energy: -203.386 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.756 local terms energy: -131.467873 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -183.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.958895 (E_RNA) where: Base-Base interactions energy: -67.723 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.444 local terms energy: -115.792092 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -170.101075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.101075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101075 (E_RNA) where: Base-Base interactions energy: -50.102 where: short stacking energy: -44.606 Base-Backbone interact. energy: -0.617 local terms energy: -119.382290 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: 2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -153.635830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.635830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.635830 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -51.568 Base-Backbone interact. energy: 3.361 local terms energy: -97.649360 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -603.927964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.927964 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -186.102 Base-Backbone interact. energy: -0.608 local terms energy: -208.094976 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -528.785815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.785815 (E_RNA) where: Base-Base interactions energy: -337.740 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.132 local terms energy: -190.913750 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -490.999764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999764 (E_RNA) where: Base-Base interactions energy: -324.620 where: short stacking energy: -126.075 Base-Backbone interact. energy: -1.832 local terms energy: -164.548284 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -487.829948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.829948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829948 (E_RNA) where: Base-Base interactions energy: -320.060 where: short stacking energy: -115.716 Base-Backbone interact. energy: -1.422 local terms energy: -166.348381 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -450.547905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.547905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.547905 (E_RNA) where: Base-Base interactions energy: -284.528 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.717 local terms energy: -165.303480 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -446.356535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.356535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.356535 (E_RNA) where: Base-Base interactions energy: -283.762 where: short stacking energy: -111.527 Base-Backbone interact. energy: -0.972 local terms energy: -161.622176 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -347.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.373544 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -88.697 Base-Backbone interact. energy: -0.433 local terms energy: -136.914313 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -218.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359147 (E_RNA) where: Base-Base interactions energy: -89.283 where: short stacking energy: -64.232 Base-Backbone interact. energy: 0.978 local terms energy: -130.054235 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -178.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.812812 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.540 local terms energy: -109.396181 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: 4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -151.598407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.598407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.598407 (E_RNA) where: Base-Base interactions energy: -49.399 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.621 local terms energy: -101.578018 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.086 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327852 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.334 local terms energy: -205.327532 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -542.665226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665226 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -150.219 Base-Backbone interact. energy: 3.649 local terms energy: -180.957671 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -41.492 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: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -528.549857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.549857 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.910 local terms energy: -187.500210 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -481.641075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.641075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641075 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -130.595 Base-Backbone interact. energy: 0.207 local terms energy: -159.038609 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -454.887983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.887983 (E_RNA) where: Base-Base interactions energy: -299.107 where: short stacking energy: -115.576 Base-Backbone interact. energy: -1.143 local terms energy: -154.638062 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -457.987740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.987740 (E_RNA) where: Base-Base interactions energy: -302.281 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.541 local terms energy: -155.166242 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -33.912 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -329.726424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.726424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.726424 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.781 local terms energy: -138.894924 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -19.199 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: 264 Temperature: 1.250000 Total energy: -165.498159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.498159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.498159 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.510 local terms energy: -119.523964 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.473 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -180.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.644214 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -52.299 Base-Backbone interact. energy: 0.840 local terms energy: -126.366882 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -154.323415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.323415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.323415 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -32.328 Base-Backbone interact. energy: -3.002 local terms energy: -110.407647 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -591.973013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.973013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973013 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -182.440 Base-Backbone interact. energy: 0.722 local terms energy: -205.813321 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -544.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656618 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -143.280 Base-Backbone interact. energy: 0.007 local terms energy: -172.270310 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -504.645354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645354 (E_RNA) where: Base-Base interactions energy: -331.543 where: short stacking energy: -138.103 Base-Backbone interact. energy: 1.844 local terms energy: -174.946156 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -493.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.200185 (E_RNA) where: Base-Base interactions energy: -318.977 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.131 local terms energy: -174.092182 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -458.825612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.825612 (E_RNA) where: Base-Base interactions energy: -295.949 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.994 local terms energy: -161.882511 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -463.788318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.788318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788318 (E_RNA) where: Base-Base interactions energy: -300.183 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.806 local terms energy: -162.799506 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -335.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691023 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -93.042 Base-Backbone interact. energy: -0.923 local terms energy: -132.931929 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -175.386864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.386864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.386864 (E_RNA) where: Base-Base interactions energy: -57.008 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.772 local terms energy: -117.606030 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -157.993192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.993192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.993192 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -42.987 Base-Backbone interact. energy: 0.165 local terms energy: -114.650479 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -151.933283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.933283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.933283 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -39.977 Base-Backbone interact. energy: -1.293 local terms energy: -89.386451 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -592.338623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338623 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -177.639 Base-Backbone interact. energy: 0.104 local terms energy: -205.301605 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -63.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -546.480797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.480797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.480797 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -146.389 Base-Backbone interact. energy: -1.470 local terms energy: -180.269309 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -503.000666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000666 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -144.253 Base-Backbone interact. energy: -2.964 local terms energy: -172.163605 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -44.696 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -506.825073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825073 (E_RNA) where: Base-Base interactions energy: -332.578 where: short stacking energy: -126.982 Base-Backbone interact. energy: -1.840 local terms energy: -172.406235 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -34.217 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -448.755220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.755220 (E_RNA) where: Base-Base interactions energy: -293.812 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.291 local terms energy: -154.651573 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -433.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.513149 (E_RNA) where: Base-Base interactions energy: -276.754 where: short stacking energy: -123.015 Base-Backbone interact. energy: -1.247 local terms energy: -155.511225 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -322.639569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.639569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.639569 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -76.053 Base-Backbone interact. energy: -0.929 local terms energy: -129.793252 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -177.752990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.752990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.752990 (E_RNA) where: Base-Base interactions energy: -59.204 where: short stacking energy: -58.167 Base-Backbone interact. energy: 2.816 local terms energy: -121.364959 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -167.863677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.863677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.863677 (E_RNA) where: Base-Base interactions energy: -53.814 where: short stacking energy: -40.865 Base-Backbone interact. energy: 0.114 local terms energy: -114.163670 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: 3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -153.618689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.618689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.618689 (E_RNA) where: Base-Base interactions energy: -63.464 where: short stacking energy: -53.581 Base-Backbone interact. energy: -1.402 local terms energy: -88.752683 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -5.974 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -588.062582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062582 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -177.914 Base-Backbone interact. energy: -0.053 local terms energy: -201.116547 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -62.662 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: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -545.407091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.407091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407091 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -154.328 Base-Backbone interact. energy: 0.412 local terms energy: -178.977365 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -24.306 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -508.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392064 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.165 local terms energy: -183.461284 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.436 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -491.665513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665513 (E_RNA) where: Base-Base interactions energy: -320.962 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.308 local terms energy: -170.395453 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -24.246 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -462.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225973 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -122.466 Base-Backbone interact. energy: -3.275 local terms energy: -167.768771 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -457.501724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.501724 (E_RNA) where: Base-Base interactions energy: -290.388 where: short stacking energy: -120.644 Base-Backbone interact. energy: 0.972 local terms energy: -168.085352 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -314.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436888 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.576 local terms energy: -129.232233 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -165.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.910438 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -39.071 Base-Backbone interact. energy: -2.438 local terms energy: -118.479886 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -155.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.515237 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -45.092 Base-Backbone interact. energy: -1.711 local terms energy: -95.482987 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: 8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -169.617538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.617538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.617538 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.466 local terms energy: -102.306017 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.991719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.991719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991719 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -180.277 Base-Backbone interact. energy: -0.049 local terms energy: -199.578744 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -543.292320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292320 (E_RNA) where: Base-Base interactions energy: -355.038 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.303 local terms energy: -187.951001 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -500.068909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.068909 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -151.565 Base-Backbone interact. energy: -1.365 local terms energy: -164.439311 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -485.148915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.148915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.148915 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.226 local terms energy: -168.808837 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -35.404 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: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -476.797459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797459 (E_RNA) where: Base-Base interactions energy: -320.837 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.028 local terms energy: -155.932645 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -453.465774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.465774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.465774 (E_RNA) where: Base-Base interactions energy: -301.661 where: short stacking energy: -115.447 Base-Backbone interact. energy: 0.094 local terms energy: -151.898212 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -33.055 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -335.705484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.705484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.705484 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -85.860 Base-Backbone interact. energy: -1.073 local terms energy: -145.659785 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -184.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.699894 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -65.158 Base-Backbone interact. energy: -0.625 local terms energy: -119.184010 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -7.983 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -163.127063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.127063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.127063 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -37.247 Base-Backbone interact. energy: -0.453 local terms energy: -113.704259 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: 4.294 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -156.298352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.298352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.298352 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.461 local terms energy: -104.021753 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -589.293656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293656 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.891 local terms energy: -208.315573 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -547.444177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.444177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.444177 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.987 local terms energy: -186.087559 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -27.199 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -506.483431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.483431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.483431 (E_RNA) where: Base-Base interactions energy: -323.282 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.592 local terms energy: -182.609335 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -45.847 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -506.516697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516697 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.521 local terms energy: -169.582723 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.438 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -495.613485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613485 (E_RNA) where: Base-Base interactions energy: -345.222 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.480 local terms energy: -149.911821 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -449.968138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968138 (E_RNA) where: Base-Base interactions energy: -296.345 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.217 local terms energy: -153.406997 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -341.773359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.773359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.773359 (E_RNA) where: Base-Base interactions energy: -204.143 where: short stacking energy: -86.849 Base-Backbone interact. energy: -1.140 local terms energy: -136.490343 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -162.288791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.288791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.288791 (E_RNA) where: Base-Base interactions energy: -78.220 where: short stacking energy: -66.224 Base-Backbone interact. energy: 0.605 local terms energy: -84.673490 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -156.835782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.835782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.835782 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -44.217 Base-Backbone interact. energy: 0.432 local terms energy: -107.898082 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: 9.782 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -160.187216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.187216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.187216 (E_RNA) where: Base-Base interactions energy: -47.876 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.142 local terms energy: -112.168722 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: 6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -590.731750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.731750 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.014 local terms energy: -211.800444 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -61.675 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: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -564.037422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037422 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -161.204 Base-Backbone interact. energy: 1.602 local terms energy: -188.354656 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -500.016367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.016367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016367 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.803 local terms energy: -173.268067 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -513.789074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.789074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.789074 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.242 local terms energy: -159.854754 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -500.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.905788 (E_RNA) where: Base-Base interactions energy: -330.553 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.506 local terms energy: -169.846661 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.915 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -438.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667206 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -117.007 Base-Backbone interact. energy: 0.261 local terms energy: -163.481956 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -32.245 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -331.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.957385 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.301 local terms energy: -137.417048 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -24.628 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: 270 Temperature: 1.250000 Total energy: -182.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175139 (E_RNA) where: Base-Base interactions energy: -63.168 where: short stacking energy: -50.833 Base-Backbone interact. energy: 0.855 local terms energy: -119.862112 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -183.285441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.285441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.285441 (E_RNA) where: Base-Base interactions energy: -66.653 where: short stacking energy: -46.013 Base-Backbone interact. energy: 4.429 local terms energy: -121.061563 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -149.222119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.222119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.222119 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -36.384 Base-Backbone interact. energy: -1.141 local terms energy: -78.678796 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: 10.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -596.963169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963169 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -174.448 Base-Backbone interact. energy: -0.016 local terms energy: -210.679154 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -29.079 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -551.257390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.257390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257390 (E_RNA) where: Base-Base interactions energy: -362.064 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.471 local terms energy: -188.722288 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -500.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105892 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -141.616 Base-Backbone interact. energy: -1.489 local terms energy: -176.840869 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -503.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194763 (E_RNA) where: Base-Base interactions energy: -345.022 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.142 local terms energy: -158.030964 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -493.164402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.164402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.164402 (E_RNA) where: Base-Base interactions energy: -338.585 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.483 local terms energy: -154.096017 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -438.739954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.739954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.739954 (E_RNA) where: Base-Base interactions energy: -286.979 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.872 local terms energy: -150.888604 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -24.697 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -340.143097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.143097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143097 (E_RNA) where: Base-Base interactions energy: -193.473 where: short stacking energy: -92.580 Base-Backbone interact. energy: -1.763 local terms energy: -144.907464 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -178.510285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.510285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.510285 (E_RNA) where: Base-Base interactions energy: -75.634 where: short stacking energy: -46.313 Base-Backbone interact. energy: -0.742 local terms energy: -102.134434 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -177.968792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.968792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.968792 (E_RNA) where: Base-Base interactions energy: -54.960 where: short stacking energy: -51.450 Base-Backbone interact. energy: 0.891 local terms energy: -123.900162 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -162.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.118118 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -38.229 Base-Backbone interact. energy: 0.143 local terms energy: -102.594234 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -594.478710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478710 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -174.657 Base-Backbone interact. energy: 0.221 local terms energy: -202.827899 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -558.484032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484032 (E_RNA) where: Base-Base interactions energy: -358.991 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.047 local terms energy: -199.445611 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -546.396640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396640 (E_RNA) where: Base-Base interactions energy: -354.746 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.758 local terms energy: -190.893431 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -499.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688376 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.581 local terms energy: -179.377416 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -45.854 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: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -516.841758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.841758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.841758 (E_RNA) where: Base-Base interactions energy: -343.097 where: short stacking energy: -136.140 Base-Backbone interact. energy: -1.108 local terms energy: -172.637123 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.009 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: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -432.945035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.945035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.945035 (E_RNA) where: Base-Base interactions energy: -279.329 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.236 local terms energy: -153.380583 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -354.901403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.901403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901403 (E_RNA) where: Base-Base interactions energy: -213.901 where: short stacking energy: -90.672 Base-Backbone interact. energy: -2.274 local terms energy: -138.726282 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -182.167772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.167772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.167772 (E_RNA) where: Base-Base interactions energy: -67.946 where: short stacking energy: -52.259 Base-Backbone interact. energy: -1.508 local terms energy: -112.713314 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -166.295295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295295 (E_RNA) where: Base-Base interactions energy: -61.715 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.296 local terms energy: -104.284127 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -152.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.771684 (E_RNA) where: Base-Base interactions energy: -36.680 where: short stacking energy: -31.840 Base-Backbone interact. energy: -0.420 local terms energy: -115.671443 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.519 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -612.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498989 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -179.934 Base-Backbone interact. energy: -0.014 local terms energy: -215.311546 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -64.695 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -556.056765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056765 (E_RNA) where: Base-Base interactions energy: -378.105 where: short stacking energy: -150.993 Base-Backbone interact. energy: 2.169 local terms energy: -180.120945 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -521.380017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380017 (E_RNA) where: Base-Base interactions energy: -356.215 where: short stacking energy: -148.529 Base-Backbone interact. energy: 0.690 local terms energy: -165.854992 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.929 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: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -524.188193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.188193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188193 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -144.109 Base-Backbone interact. energy: -0.129 local terms energy: -162.826072 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -482.019412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.019412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019412 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -148.285 Base-Backbone interact. energy: 1.196 local terms energy: -152.604758 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -40.082 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -432.062259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.062259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.062259 (E_RNA) where: Base-Base interactions energy: -276.202 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.074 local terms energy: -155.785616 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -37.109 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -319.962410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.962410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.962410 (E_RNA) where: Base-Base interactions energy: -188.640 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.860 local terms energy: -130.462097 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -9.075 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -163.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.571757 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -42.029 Base-Backbone interact. energy: -0.009 local terms energy: -118.325249 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -172.103544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.103544 (E_RNA) where: Base-Base interactions energy: -59.061 where: short stacking energy: -49.318 Base-Backbone interact. energy: 1.379 local terms energy: -114.421772 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -154.127233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.127233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.127233 (E_RNA) where: Base-Base interactions energy: -52.400 where: short stacking energy: -47.547 Base-Backbone interact. energy: 1.843 local terms energy: -103.570841 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -620.471535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.471535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471535 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -182.191 Base-Backbone interact. energy: -0.004 local terms energy: -213.779928 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -556.831022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831022 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -147.794 Base-Backbone interact. energy: -1.412 local terms energy: -170.411068 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -529.997065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997065 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -134.284 Base-Backbone interact. energy: 1.797 local terms energy: -176.774751 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -479.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.756642 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.133 local terms energy: -180.263790 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -40.591 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -456.081236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.081236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.081236 (E_RNA) where: Base-Base interactions energy: -290.121 where: short stacking energy: -132.288 Base-Backbone interact. energy: -1.106 local terms energy: -164.854152 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -36.033 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -422.555117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.555117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.555117 (E_RNA) where: Base-Base interactions energy: -270.575 where: short stacking energy: -108.260 Base-Backbone interact. energy: 0.622 local terms energy: -152.602865 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -31.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -335.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.307902 (E_RNA) where: Base-Base interactions energy: -205.852 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.298 local terms energy: -129.157664 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -168.338970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.338970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.338970 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.837 local terms energy: -115.236658 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: 5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -165.315277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.315277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.315277 (E_RNA) where: Base-Base interactions energy: -60.421 where: short stacking energy: -52.698 Base-Backbone interact. energy: -0.562 local terms energy: -104.332729 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -186.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.360407 (E_RNA) where: Base-Base interactions energy: -79.892 where: short stacking energy: -49.602 Base-Backbone interact. energy: -0.574 local terms energy: -105.894551 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -593.605361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605361 (E_RNA) where: Base-Base interactions energy: -392.874 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.011 local terms energy: -200.719893 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -59.302 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: 275 Temperature: 0.950000 Total energy: -570.765340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.765340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765340 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -155.974 Base-Backbone interact. energy: 0.886 local terms energy: -189.771460 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -549.851705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.851705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.851705 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.663 local terms energy: -186.700013 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -514.056043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056043 (E_RNA) where: Base-Base interactions energy: -340.382 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.832 local terms energy: -172.842586 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -38.284 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: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -458.958478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.958478 (E_RNA) where: Base-Base interactions energy: -292.074 where: short stacking energy: -125.000 Base-Backbone interact. energy: 1.829 local terms energy: -168.713867 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -433.281960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.281960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.281960 (E_RNA) where: Base-Base interactions energy: -270.471 where: short stacking energy: -118.022 Base-Backbone interact. energy: -1.309 local terms energy: -161.502138 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -375.808479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.808479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.808479 (E_RNA) where: Base-Base interactions energy: -229.183 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.314 local terms energy: -146.311340 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -179.424855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.424855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.424855 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -44.150 Base-Backbone interact. energy: 1.794 local terms energy: -129.574807 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -175.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.837914 (E_RNA) where: Base-Base interactions energy: -58.437 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.622 local terms energy: -116.778888 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -210.321971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.321971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.321971 (E_RNA) where: Base-Base interactions energy: -108.070 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.572 local terms energy: -101.680599 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: 4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.163144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.163144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163144 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.523 local terms energy: -201.482567 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.830 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.762331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762331 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.094 local terms energy: -193.854205 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -530.210771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.210771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210771 (E_RNA) where: Base-Base interactions energy: -343.319 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.356 local terms energy: -186.534904 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -489.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.747304 (E_RNA) where: Base-Base interactions energy: -334.125 where: short stacking energy: -133.046 Base-Backbone interact. energy: 0.797 local terms energy: -156.418973 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -458.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.724226 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.167 local terms energy: -156.539534 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -437.073091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.073091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.073091 (E_RNA) where: Base-Base interactions energy: -281.435 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.562 local terms energy: -155.075829 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -382.863483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863483 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.817 local terms energy: -148.044430 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -193.455634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.455634 (E_RNA) where: Base-Base interactions energy: -74.281 where: short stacking energy: -44.307 Base-Backbone interact. energy: 0.361 local terms energy: -119.535918 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -3.855 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -227.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.574138 (E_RNA) where: Base-Base interactions energy: -106.236 where: short stacking energy: -52.804 Base-Backbone interact. energy: -2.039 local terms energy: -119.299048 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -159.136466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.136466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136466 (E_RNA) where: Base-Base interactions energy: -68.003 where: short stacking energy: -44.314 Base-Backbone interact. energy: -0.552 local terms energy: -90.581538 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: 6.923 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -603.703397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.703397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703397 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -179.943 Base-Backbone interact. energy: -0.064 local terms energy: -212.751235 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -64.702 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: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -563.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325440 (E_RNA) where: Base-Base interactions energy: -361.675 where: short stacking energy: -144.335 Base-Backbone interact. energy: -4.294 local terms energy: -197.355546 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -538.831732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.831732 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.013 local terms energy: -180.741554 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.768 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -498.295300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.295300 (E_RNA) where: Base-Base interactions energy: -350.294 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.021 local terms energy: -147.979513 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -449.618713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.618713 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.403 local terms energy: -157.559530 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -398.433708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.433708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.433708 (E_RNA) where: Base-Base interactions energy: -237.079 where: short stacking energy: -119.844 Base-Backbone interact. energy: 0.033 local terms energy: -161.387297 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -28.255 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -411.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361753 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.289 local terms energy: -148.306142 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -247.463681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.463681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.463681 (E_RNA) where: Base-Base interactions energy: -124.337 where: short stacking energy: -56.956 Base-Backbone interact. energy: -1.489 local terms energy: -121.637648 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -178.408385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.408385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.408385 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -42.172 Base-Backbone interact. energy: 0.578 local terms energy: -108.910259 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: 4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -167.256690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.256690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.256690 (E_RNA) where: Base-Base interactions energy: -50.064 where: short stacking energy: -39.856 Base-Backbone interact. energy: -0.292 local terms energy: -116.900689 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -580.223712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223712 (E_RNA) where: Base-Base interactions energy: -379.962 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.919 local terms energy: -199.342783 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -584.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846725 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.008 local terms energy: -207.313795 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -62.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -517.522592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.522592 (E_RNA) where: Base-Base interactions energy: -344.676 where: short stacking energy: -124.369 Base-Backbone interact. energy: 0.692 local terms energy: -173.539177 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -487.948298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.948298 (E_RNA) where: Base-Base interactions energy: -327.350 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.164 local terms energy: -160.434846 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -470.948223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.948223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.948223 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.106 local terms energy: -168.219265 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -41.784 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: 278 Temperature: 1.150000 Total energy: -394.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.129293 (E_RNA) where: Base-Base interactions energy: -236.479 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.625 local terms energy: -157.025892 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -398.731127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.731127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.731127 (E_RNA) where: Base-Base interactions energy: -247.146 where: short stacking energy: -105.227 Base-Backbone interact. energy: -2.494 local terms energy: -149.090474 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -24.240 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -275.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824505 (E_RNA) where: Base-Base interactions energy: -144.117 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.223 local terms energy: -131.484584 where: bonds (distance) C4'-P energy: -34.137 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -186.089146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.089146 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -65.358 Base-Backbone interact. energy: 0.954 local terms energy: -105.911508 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -158.377756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.377756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.377756 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -45.584 Base-Backbone interact. energy: 1.154 local terms energy: -111.391893 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -16.617 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.855368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855368 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.524 local terms energy: -204.719379 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -51.982 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -572.687536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687536 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -169.040 Base-Backbone interact. energy: -1.518 local terms energy: -198.959978 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -531.233008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.233008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233008 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.224 local terms energy: -178.583650 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -530.862706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862706 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -150.615 Base-Backbone interact. energy: 0.552 local terms energy: -177.742200 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.840 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -506.080506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080506 (E_RNA) where: Base-Base interactions energy: -330.943 where: short stacking energy: -130.185 Base-Backbone interact. energy: 0.029 local terms energy: -175.167200 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -400.315221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.315221 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -110.568 Base-Backbone interact. energy: 2.547 local terms energy: -147.705234 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -378.341879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.341879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.341879 (E_RNA) where: Base-Base interactions energy: -235.283 where: short stacking energy: -105.858 Base-Backbone interact. energy: 0.672 local terms energy: -143.731033 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -32.297 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: 279 Temperature: 1.250000 Total energy: -249.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.882307 (E_RNA) where: Base-Base interactions energy: -130.917 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.066 local terms energy: -118.899289 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -193.306697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.306697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.306697 (E_RNA) where: Base-Base interactions energy: -80.184 where: short stacking energy: -38.633 Base-Backbone interact. energy: 0.053 local terms energy: -113.175823 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -148.496819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.496819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.496819 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -40.925 Base-Backbone interact. energy: 0.954 local terms energy: -99.644538 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -582.563190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.563190 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -171.067 Base-Backbone interact. energy: 0.608 local terms energy: -198.070400 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -583.213220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213220 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.019 local terms energy: -200.521256 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -519.902770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.902770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.902770 (E_RNA) where: Base-Base interactions energy: -326.352 where: short stacking energy: -136.699 Base-Backbone interact. energy: 0.180 local terms energy: -193.731331 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -512.389335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389335 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -135.490 Base-Backbone interact. energy: -0.547 local terms energy: -171.917234 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -41.465 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: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -469.838174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.838174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.838174 (E_RNA) where: Base-Base interactions energy: -318.689 where: short stacking energy: -137.591 Base-Backbone interact. energy: -0.231 local terms energy: -150.917709 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -417.988498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.988498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988498 (E_RNA) where: Base-Base interactions energy: -287.395 where: short stacking energy: -116.472 Base-Backbone interact. energy: 1.092 local terms energy: -131.684835 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.066 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: 280 Temperature: 1.200000 Total energy: -372.592332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.592332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.592332 (E_RNA) where: Base-Base interactions energy: -241.538 where: short stacking energy: -100.474 Base-Backbone interact. energy: -0.563 local terms energy: -130.491594 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -263.705853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.705853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.705853 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -59.897 Base-Backbone interact. energy: 0.829 local terms energy: -132.009630 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -156.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.013850 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -46.319 Base-Backbone interact. energy: -0.206 local terms energy: -105.774137 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -155.765351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.765351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.765351 (E_RNA) where: Base-Base interactions energy: -44.843 where: short stacking energy: -29.830 Base-Backbone interact. energy: -1.141 local terms energy: -109.781512 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -566.743896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743896 (E_RNA) where: Base-Base interactions energy: -374.416 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.355 local terms energy: -191.972991 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -575.332377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.332377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.332377 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.157 local terms energy: -187.900980 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -536.973715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973715 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -139.955 Base-Backbone interact. energy: 0.130 local terms energy: -170.025179 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -504.617649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617649 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -138.293 Base-Backbone interact. energy: 0.124 local terms energy: -172.345240 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -466.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.254521 (E_RNA) where: Base-Base interactions energy: -307.175 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.315 local terms energy: -158.763996 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -435.469968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.469968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.469968 (E_RNA) where: Base-Base interactions energy: -282.050 where: short stacking energy: -109.772 Base-Backbone interact. energy: 0.622 local terms energy: -154.041940 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -30.305 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -375.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.022225 (E_RNA) where: Base-Base interactions energy: -229.110 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.264 local terms energy: -145.648433 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -257.664804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.664804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.664804 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.850 local terms energy: -119.964689 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -170.325915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.325915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.325915 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -46.626 Base-Backbone interact. energy: -1.366 local terms energy: -116.269917 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.995 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -157.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.311408 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.216 local terms energy: -97.408456 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: 7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -587.032670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.032670 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.826 local terms energy: -199.343343 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -64.903 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: 282 Temperature: 0.950000 Total energy: -566.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359095 (E_RNA) where: Base-Base interactions energy: -376.719 where: short stacking energy: -151.639 Base-Backbone interact. energy: 0.125 local terms energy: -189.765681 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -51.224 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: 282 Temperature: 1.000000 Total energy: -538.702276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.702276 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.305 local terms energy: -184.480965 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -528.296949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.296949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.296949 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -134.162 Base-Backbone interact. energy: -1.517 local terms energy: -167.779482 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -36.179 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: 282 Temperature: 1.100000 Total energy: -464.709042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.709042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.709042 (E_RNA) where: Base-Base interactions energy: -316.827 where: short stacking energy: -124.034 Base-Backbone interact. energy: 0.494 local terms energy: -148.376389 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -410.341888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.341888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.341888 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.237 local terms energy: -141.622676 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -28.217 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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -363.912036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.912036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.912036 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.914 local terms energy: -144.974932 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -22.582 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: 282 Temperature: 1.250000 Total energy: -277.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.338148 (E_RNA) where: Base-Base interactions energy: -165.235 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.363 local terms energy: -111.740783 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -155.916888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.916888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.916888 (E_RNA) where: Base-Base interactions energy: -50.382 where: short stacking energy: -39.040 Base-Backbone interact. energy: 1.536 local terms energy: -107.071015 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -16.146 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -159.115068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.115068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.115068 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -29.507 Base-Backbone interact. energy: 0.076 local terms energy: -113.330998 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: 6.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -578.112099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.112099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112099 (E_RNA) where: Base-Base interactions energy: -367.316 where: short stacking energy: -168.708 Base-Backbone interact. energy: -1.164 local terms energy: -209.632194 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -63.832 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -560.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.886305 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.126 local terms energy: -187.661567 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -525.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810606 (E_RNA) where: Base-Base interactions energy: -340.799 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.766 local terms energy: -184.245348 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -516.977061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.977061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977061 (E_RNA) where: Base-Base interactions energy: -342.893 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.053 local terms energy: -174.030505 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -446.068836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.068836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.068836 (E_RNA) where: Base-Base interactions energy: -285.662 where: short stacking energy: -125.787 Base-Backbone interact. energy: -0.523 local terms energy: -159.883534 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -397.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.293231 (E_RNA) where: Base-Base interactions energy: -257.158 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.338 local terms energy: -139.797362 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -414.156252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.156252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156252 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -112.850 Base-Backbone interact. energy: 0.422 local terms energy: -139.671030 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -269.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.432820 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -64.773 Base-Backbone interact. energy: -1.497 local terms energy: -119.428124 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -162.003681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.003681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.003681 (E_RNA) where: Base-Base interactions energy: -67.971 where: short stacking energy: -36.813 Base-Backbone interact. energy: 5.823 local terms energy: -99.855242 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: 8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -163.609511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.609511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.609511 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -40.208 Base-Backbone interact. energy: -0.432 local terms energy: -117.986075 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -0.272 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.225882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225882 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -185.524 Base-Backbone interact. energy: 0.678 local terms energy: -196.514028 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -66.927 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: 284 Temperature: 0.950000 Total energy: -554.335369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335369 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.145 local terms energy: -190.234918 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -553.966775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.966775 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.009 local terms energy: -182.452175 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -513.574200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574200 (E_RNA) where: Base-Base interactions energy: -335.552 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.091 local terms energy: -177.931147 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -38.786 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -452.458570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.458570 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.259 local terms energy: -171.328610 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -391.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767114 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.671 local terms energy: -152.286372 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -423.475121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.475121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475121 (E_RNA) where: Base-Base interactions energy: -276.399 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.343 local terms energy: -146.733599 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -277.401422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401422 (E_RNA) where: Base-Base interactions energy: -147.631 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.020 local terms energy: -129.750239 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -175.463666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.463666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.463666 (E_RNA) where: Base-Base interactions energy: -85.450 where: short stacking energy: -78.308 Base-Backbone interact. energy: -0.857 local terms energy: -89.157123 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -161.996615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.996615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.996615 (E_RNA) where: Base-Base interactions energy: -47.793 where: short stacking energy: -43.424 Base-Backbone interact. energy: -3.498 local terms energy: -110.706412 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 6.511 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -582.121223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121223 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -190.012 Base-Backbone interact. energy: -0.106 local terms energy: -192.210320 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -547.009365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009365 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -144.433 Base-Backbone interact. energy: -2.453 local terms energy: -178.889015 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -541.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.408197 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -149.094 Base-Backbone interact. energy: 0.562 local terms energy: -181.758529 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -524.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.464691 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.353 local terms energy: -168.528160 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -465.246105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.246105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.246105 (E_RNA) where: Base-Base interactions energy: -303.745 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.056 local terms energy: -161.445536 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -436.041142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.041142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041142 (E_RNA) where: Base-Base interactions energy: -277.860 where: short stacking energy: -117.457 Base-Backbone interact. energy: 3.159 local terms energy: -161.340776 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -363.626969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.626969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.626969 (E_RNA) where: Base-Base interactions energy: -226.697 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.159 local terms energy: -136.770941 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -275.761447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.761447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.761447 (E_RNA) where: Base-Base interactions energy: -143.698 where: short stacking energy: -76.979 Base-Backbone interact. energy: -0.327 local terms energy: -131.737134 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -17.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -160.573339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.573339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.573339 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -40.333 Base-Backbone interact. energy: 0.548 local terms energy: -100.576189 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: 8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -154.258098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.258098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.258098 (E_RNA) where: Base-Base interactions energy: -49.666 where: short stacking energy: -29.189 Base-Backbone interact. energy: 0.969 local terms energy: -105.560602 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.808237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.808237 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.978 local terms energy: -213.075086 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -59.428 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: 286 Temperature: 0.950000 Total energy: -571.690609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690609 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -152.107 Base-Backbone interact. energy: -1.003 local terms energy: -188.357413 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -529.295373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.295373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295373 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.098 local terms energy: -179.920721 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -31.099 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: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -507.825357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.825357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.825357 (E_RNA) where: Base-Base interactions energy: -341.891 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.055 local terms energy: -165.879295 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -464.905784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.905784 (E_RNA) where: Base-Base interactions energy: -296.138 where: short stacking energy: -128.282 Base-Backbone interact. energy: 1.298 local terms energy: -170.066255 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -450.130512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.130512 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -125.933 Base-Backbone interact. energy: 0.167 local terms energy: -159.477382 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -377.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.245774 (E_RNA) where: Base-Base interactions energy: -235.407 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.095 local terms energy: -141.743714 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -249.002334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.002334 (E_RNA) where: Base-Base interactions energy: -125.262 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.022 local terms energy: -123.718088 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -7.155 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -188.580841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.580841 (E_RNA) where: Base-Base interactions energy: -82.137 where: short stacking energy: -53.461 Base-Backbone interact. energy: 0.874 local terms energy: -107.317623 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -142.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.612673 (E_RNA) where: Base-Base interactions energy: -41.884 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.953 local terms energy: -99.775603 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: 10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.380662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380662 (E_RNA) where: Base-Base interactions energy: -379.197 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.428 local terms energy: -218.755303 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -554.120827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.120827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120827 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -142.430 Base-Backbone interact. energy: -1.917 local terms energy: -194.488098 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -540.568571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568571 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -143.828 Base-Backbone interact. energy: 0.086 local terms energy: -185.372949 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -485.613602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613602 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -142.521 Base-Backbone interact. energy: -2.343 local terms energy: -170.518392 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -510.512278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.512278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512278 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -130.873 Base-Backbone interact. energy: -0.665 local terms energy: -169.574060 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -407.140558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.140558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.140558 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.203 local terms energy: -171.433145 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -28.881 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -414.382134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.382134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.382134 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.518 local terms energy: -152.121966 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -253.173898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.173898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.173898 (E_RNA) where: Base-Base interactions energy: -125.884 where: short stacking energy: -67.117 Base-Backbone interact. energy: -0.313 local terms energy: -126.976296 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -8.963 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -169.428467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.428467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.428467 (E_RNA) where: Base-Base interactions energy: -59.811 where: short stacking energy: -55.364 Base-Backbone interact. energy: 1.479 local terms energy: -111.096451 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -141.539009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.539009 (E_RNA) where: Base-Base interactions energy: -38.634 where: short stacking energy: -17.952 Base-Backbone interact. energy: 2.163 local terms energy: -105.067999 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: 12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -607.703063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703063 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -175.831 Base-Backbone interact. energy: 0.243 local terms energy: -198.333914 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -548.774549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.774549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.774549 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -151.826 Base-Backbone interact. energy: -1.071 local terms energy: -184.236615 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -41.130 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -532.945608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.945608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.945608 (E_RNA) where: Base-Base interactions energy: -350.827 where: short stacking energy: -150.637 Base-Backbone interact. energy: 0.034 local terms energy: -182.152780 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -29.071 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -472.468756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.468756 (E_RNA) where: Base-Base interactions energy: -290.428 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.480 local terms energy: -181.561289 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -41.207 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -483.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989509 (E_RNA) where: Base-Base interactions energy: -322.681 where: short stacking energy: -128.372 Base-Backbone interact. energy: -1.388 local terms energy: -159.919713 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -402.364892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.364892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.364892 (E_RNA) where: Base-Base interactions energy: -254.570 where: short stacking energy: -106.349 Base-Backbone interact. energy: 0.635 local terms energy: -148.429632 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -453.988053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.988053 (E_RNA) where: Base-Base interactions energy: -303.863 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.560 local terms energy: -149.565058 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -260.962054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.962054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.962054 (E_RNA) where: Base-Base interactions energy: -146.957 where: short stacking energy: -72.828 Base-Backbone interact. energy: -1.355 local terms energy: -112.650395 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -5.267 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: 288 Temperature: 1.300000 Total energy: -177.907136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.907136 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -57.065 Base-Backbone interact. energy: -0.287 local terms energy: -120.554882 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -192.041020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.041020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.041020 (E_RNA) where: Base-Base interactions energy: -77.936 where: short stacking energy: -39.726 Base-Backbone interact. energy: -0.585 local terms energy: -113.520216 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -604.280455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280455 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.005 local terms energy: -203.077222 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -550.495058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495058 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.517 local terms energy: -177.755678 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -23.097 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: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -529.577423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577423 (E_RNA) where: Base-Base interactions energy: -346.347 where: short stacking energy: -144.765 Base-Backbone interact. energy: -0.253 local terms energy: -182.977556 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -23.385 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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -492.381484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.381484 (E_RNA) where: Base-Base interactions energy: -330.823 where: short stacking energy: -134.062 Base-Backbone interact. energy: 0.025 local terms energy: -161.583894 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -452.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.746862 (E_RNA) where: Base-Base interactions energy: -277.255 where: short stacking energy: -104.919 Base-Backbone interact. energy: -1.666 local terms energy: -173.826601 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -396.601639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.601639 (E_RNA) where: Base-Base interactions energy: -228.492 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.156 local terms energy: -167.953046 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -397.009134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.009134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.009134 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -105.489 Base-Backbone interact. energy: 2.049 local terms energy: -138.418446 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -27.018 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -285.419510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.419510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.419510 (E_RNA) where: Base-Base interactions energy: -142.862 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.687 local terms energy: -141.869651 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -13.581 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: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -184.172698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.172698 (E_RNA) where: Base-Base interactions energy: -70.344 where: short stacking energy: -47.976 Base-Backbone interact. energy: -0.210 local terms energy: -113.618547 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: 1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -149.981634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.981634 (E_RNA) where: Base-Base interactions energy: -57.355 where: short stacking energy: -51.037 Base-Backbone interact. energy: 0.270 local terms energy: -92.896342 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -0.206 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -595.391833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391833 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -177.838 Base-Backbone interact. energy: -0.544 local terms energy: -212.159460 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -546.959711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959711 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -152.343 Base-Backbone interact. energy: -1.087 local terms energy: -188.335205 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -489.719394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.719394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719394 (E_RNA) where: Base-Base interactions energy: -308.616 where: short stacking energy: -135.975 Base-Backbone interact. energy: -0.708 local terms energy: -180.395281 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -42.228 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -504.964023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.964023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964023 (E_RNA) where: Base-Base interactions energy: -338.310 where: short stacking energy: -140.700 Base-Backbone interact. energy: 1.823 local terms energy: -168.476693 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -401.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988430 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -112.246 Base-Backbone interact. energy: 2.257 local terms energy: -152.422863 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -447.243500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.243500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.243500 (E_RNA) where: Base-Base interactions energy: -286.899 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.187 local terms energy: -160.156874 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -363.177151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.177151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.177151 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -85.047 Base-Backbone interact. energy: -1.521 local terms energy: -141.774754 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.280 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: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -276.374561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.374561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.374561 (E_RNA) where: Base-Base interactions energy: -148.968 where: short stacking energy: -75.082 Base-Backbone interact. energy: 2.073 local terms energy: -129.479968 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -161.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.811029 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.017 local terms energy: -102.305991 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -146.007373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.007373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.007373 (E_RNA) where: Base-Base interactions energy: -60.664 where: short stacking energy: -50.124 Base-Backbone interact. energy: -0.685 local terms energy: -84.658917 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.389 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: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -606.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889621 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -178.856 Base-Backbone interact. energy: -0.088 local terms energy: -200.601538 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -61.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -547.220486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220486 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.240 local terms energy: -184.472427 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -484.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.018436 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.573 local terms energy: -155.910555 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -33.641 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -427.831523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.831523 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -134.821 Base-Backbone interact. energy: 1.396 local terms energy: -160.040496 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -37.063 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: 291 Temperature: 1.100000 Total energy: -492.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.211507 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -141.272 Base-Backbone interact. energy: 0.240 local terms energy: -165.080173 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -431.565644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.565644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.565644 (E_RNA) where: Base-Base interactions energy: -280.820 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.516 local terms energy: -150.229547 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -343.385322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.385322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.385322 (E_RNA) where: Base-Base interactions energy: -207.160 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.580 local terms energy: -135.644863 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -263.091497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.091497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.091497 (E_RNA) where: Base-Base interactions energy: -134.217 where: short stacking energy: -71.601 Base-Backbone interact. energy: -1.572 local terms energy: -127.302586 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -182.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.685643 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.864 local terms energy: -119.786104 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -154.554167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.554167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.554167 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.198 local terms energy: -93.432885 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: 4.096 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -598.264724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264724 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -180.478 Base-Backbone interact. energy: 0.380 local terms energy: -206.472324 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -542.420165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.420165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420165 (E_RNA) where: Base-Base interactions energy: -365.006 where: short stacking energy: -148.143 Base-Backbone interact. energy: -1.280 local terms energy: -176.134278 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -488.263591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.263591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.263591 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -124.302 Base-Backbone interact. energy: -1.083 local terms energy: -169.472185 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -432.686115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.686115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.686115 (E_RNA) where: Base-Base interactions energy: -258.745 where: short stacking energy: -130.875 Base-Backbone interact. energy: 0.172 local terms energy: -174.112785 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -473.649803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.649803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.649803 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.738 local terms energy: -159.262116 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -34.097 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: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -417.777532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.777532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.777532 (E_RNA) where: Base-Base interactions energy: -275.855 where: short stacking energy: -112.002 Base-Backbone interact. energy: -0.434 local terms energy: -141.488006 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -308.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.489799 (E_RNA) where: Base-Base interactions energy: -193.882 where: short stacking energy: -84.974 Base-Backbone interact. energy: -1.383 local terms energy: -113.224957 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -14.350 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: 292 Temperature: 1.250000 Total energy: -241.176273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.176273 (E_RNA) where: Base-Base interactions energy: -107.663 where: short stacking energy: -56.980 Base-Backbone interact. energy: -1.585 local terms energy: -131.928273 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -160.196623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.196623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.196623 (E_RNA) where: Base-Base interactions energy: -46.577 where: short stacking energy: -41.897 Base-Backbone interact. energy: 3.414 local terms energy: -117.033096 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -150.470835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.470835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.470835 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -46.777 Base-Backbone interact. energy: -0.209 local terms energy: -92.574145 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -11.160 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -598.993819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.993819 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -183.769 Base-Backbone interact. energy: 0.651 local terms energy: -204.629494 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -541.857169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857169 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -139.339 Base-Backbone interact. energy: -3.723 local terms energy: -179.257858 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -490.470574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.470574 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.674 local terms energy: -169.708922 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -469.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.859243 (E_RNA) where: Base-Base interactions energy: -302.989 where: short stacking energy: -131.180 Base-Backbone interact. energy: -1.338 local terms energy: -165.532268 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -418.853531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.853531 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.702 local terms energy: -153.976203 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -429.601392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.601392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.601392 (E_RNA) where: Base-Base interactions energy: -282.890 where: short stacking energy: -119.095 Base-Backbone interact. energy: 3.193 local terms energy: -149.904662 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -279.978555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.978555 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -80.604 Base-Backbone interact. energy: 0.995 local terms energy: -123.746665 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -10.252 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -179.908343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908343 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -61.118 Base-Backbone interact. energy: -0.264 local terms energy: -117.561564 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -221.100186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100186 (E_RNA) where: Base-Base interactions energy: -100.761 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.993 local terms energy: -119.345506 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -162.226888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.226888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.226888 (E_RNA) where: Base-Base interactions energy: -61.293 where: short stacking energy: -53.130 Base-Backbone interact. energy: 0.782 local terms energy: -101.715413 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 1.761 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: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -589.520781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520781 (E_RNA) where: Base-Base interactions energy: -389.043 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.395 local terms energy: -200.082285 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -60.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -562.042804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042804 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.785 local terms energy: -199.590549 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -44.371 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: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -501.973990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973990 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -151.910 Base-Backbone interact. energy: 0.580 local terms energy: -175.111746 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -468.320928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320928 (E_RNA) where: Base-Base interactions energy: -299.675 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.149 local terms energy: -168.497044 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -427.159531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.159531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.159531 (E_RNA) where: Base-Base interactions energy: -262.402 where: short stacking energy: -130.339 Base-Backbone interact. energy: 0.009 local terms energy: -164.766768 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.101 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -411.804915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.804915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.804915 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -107.211 Base-Backbone interact. energy: -1.125 local terms energy: -148.462424 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -278.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.217860 (E_RNA) where: Base-Base interactions energy: -164.018 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.707 local terms energy: -113.492638 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -178.182520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.182520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.182520 (E_RNA) where: Base-Base interactions energy: -59.671 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.555 local terms energy: -117.956544 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -226.583547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.583547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583547 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.638 local terms energy: -116.429427 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -151.482029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.482029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.482029 (E_RNA) where: Base-Base interactions energy: -43.854 where: short stacking energy: -43.854 Base-Backbone interact. energy: 0.311 local terms energy: -107.938327 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: 5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -600.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077503 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -176.121 Base-Backbone interact. energy: 0.633 local terms energy: -210.360295 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -555.633958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.633958 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -143.891 Base-Backbone interact. energy: -0.746 local terms energy: -177.624139 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -492.652136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.652136 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.704 local terms energy: -177.290924 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -441.338580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.338580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.338580 (E_RNA) where: Base-Base interactions energy: -282.779 where: short stacking energy: -122.647 Base-Backbone interact. energy: 4.617 local terms energy: -163.176031 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -412.410420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.410420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410420 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -110.521 Base-Backbone interact. energy: -1.272 local terms energy: -165.261230 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -35.947 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -414.280425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.280425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.280425 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -95.816 Base-Backbone interact. energy: 1.143 local terms energy: -151.440361 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -26.806 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: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -290.808517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.808517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.808517 (E_RNA) where: Base-Base interactions energy: -156.383 where: short stacking energy: -77.600 Base-Backbone interact. energy: 0.292 local terms energy: -134.717048 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -231.642393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.642393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.642393 (E_RNA) where: Base-Base interactions energy: -115.249 where: short stacking energy: -49.988 Base-Backbone interact. energy: -1.917 local terms energy: -114.476364 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -154.521160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.521160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.521160 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -39.057 Base-Backbone interact. energy: -0.198 local terms energy: -109.373657 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -19.859 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -168.180513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.180513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.180513 (E_RNA) where: Base-Base interactions energy: -71.702 where: short stacking energy: -57.791 Base-Backbone interact. energy: -0.583 local terms energy: -95.895456 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -593.667786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.667786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667786 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.110 local terms energy: -206.209544 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -573.610182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610182 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.955 local terms energy: -184.603654 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -478.978803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.978803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.978803 (E_RNA) where: Base-Base interactions energy: -297.171 where: short stacking energy: -123.927 Base-Backbone interact. energy: 0.379 local terms energy: -182.186285 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -467.791556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791556 (E_RNA) where: Base-Base interactions energy: -310.076 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.353 local terms energy: -157.363102 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -441.794283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.794283 (E_RNA) where: Base-Base interactions energy: -295.734 where: short stacking energy: -117.303 Base-Backbone interact. energy: 1.084 local terms energy: -147.144630 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -31.370 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -403.239643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.239643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.239643 (E_RNA) where: Base-Base interactions energy: -245.166 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.070 local terms energy: -158.003696 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -267.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.058362 (E_RNA) where: Base-Base interactions energy: -128.963 where: short stacking energy: -65.872 Base-Backbone interact. energy: 2.696 local terms energy: -140.791417 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -232.331216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.331216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331216 (E_RNA) where: Base-Base interactions energy: -106.719 where: short stacking energy: -58.991 Base-Backbone interact. energy: -0.649 local terms energy: -124.963302 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -177.697066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.697066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.697066 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.002 local terms energy: -110.777821 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -154.014582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.014582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.014582 (E_RNA) where: Base-Base interactions energy: -47.005 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.602 local terms energy: -106.407537 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: 5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -590.887924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.887924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887924 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.594 local terms energy: -205.935085 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -58.698 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -573.276989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276989 (E_RNA) where: Base-Base interactions energy: -388.726 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.622 local terms energy: -183.929181 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -46.883 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: 297 Temperature: 1.000000 Total energy: -490.652311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.652311 (E_RNA) where: Base-Base interactions energy: -308.656 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.103 local terms energy: -181.893027 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -505.889149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.889149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889149 (E_RNA) where: Base-Base interactions energy: -323.757 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.863 local terms energy: -181.269679 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -43.393 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -475.877493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.877493 (E_RNA) where: Base-Base interactions energy: -307.061 where: short stacking energy: -121.345 Base-Backbone interact. energy: -1.236 local terms energy: -167.580512 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -397.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.379895 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.897 local terms energy: -156.871219 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -274.328282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.328282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.328282 (E_RNA) where: Base-Base interactions energy: -144.407 where: short stacking energy: -82.381 Base-Backbone interact. energy: -0.899 local terms energy: -129.022474 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -228.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339178 (E_RNA) where: Base-Base interactions energy: -101.547 where: short stacking energy: -56.343 Base-Backbone interact. energy: -1.159 local terms energy: -125.632836 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -10.933 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -157.342859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.342859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.342859 (E_RNA) where: Base-Base interactions energy: -43.831 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.499 local terms energy: -113.012269 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -160.445022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.445022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.445022 (E_RNA) where: Base-Base interactions energy: -62.190 where: short stacking energy: -27.828 Base-Backbone interact. energy: 0.023 local terms energy: -98.278686 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: 7.735 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -594.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223331 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -152.456 Base-Backbone interact. energy: -3.195 local terms energy: -198.491321 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -49.043 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -580.514653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.514653 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.034 local terms energy: -195.302476 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -495.631413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631413 (E_RNA) where: Base-Base interactions energy: -316.670 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.193 local terms energy: -178.768796 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -39.050 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -476.999219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999219 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.278 local terms energy: -178.554651 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -44.568 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -462.044012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044012 (E_RNA) where: Base-Base interactions energy: -299.627 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.582 local terms energy: -161.834700 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -44.809 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -386.366954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.366954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.366954 (E_RNA) where: Base-Base interactions energy: -244.589 where: short stacking energy: -107.781 Base-Backbone interact. energy: 1.349 local terms energy: -143.127372 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -288.443683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.443683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.443683 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.110 local terms energy: -131.487954 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -236.382096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.382096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.382096 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.570 local terms energy: -105.068438 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -13.406 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -167.864139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.864139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.864139 (E_RNA) where: Base-Base interactions energy: -54.714 where: short stacking energy: -45.657 Base-Backbone interact. energy: 0.970 local terms energy: -114.119775 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -154.902592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.902592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.902592 (E_RNA) where: Base-Base interactions energy: -50.500 where: short stacking energy: -40.484 Base-Backbone interact. energy: 0.233 local terms energy: -104.636053 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: 1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -592.514468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514468 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.612 local terms energy: -195.176049 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -586.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898589 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -181.289 Base-Backbone interact. energy: -0.307 local terms energy: -198.071228 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -499.544892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544892 (E_RNA) where: Base-Base interactions energy: -314.394 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.286 local terms energy: -184.865405 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -483.052245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052245 (E_RNA) where: Base-Base interactions energy: -309.816 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.065 local terms energy: -173.171613 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -459.762963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762963 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.165 local terms energy: -173.235786 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -408.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.384090 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.260 local terms energy: -152.798659 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -281.409390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.409390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409390 (E_RNA) where: Base-Base interactions energy: -149.334 where: short stacking energy: -76.587 Base-Backbone interact. energy: 0.192 local terms energy: -132.267095 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -234.198449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198449 (E_RNA) where: Base-Base interactions energy: -124.815 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.394 local terms energy: -108.989259 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -173.783265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.783265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.783265 (E_RNA) where: Base-Base interactions energy: -59.584 where: short stacking energy: -43.795 Base-Backbone interact. energy: -3.093 local terms energy: -111.105752 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.515 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -174.667620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.667620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.667620 (E_RNA) where: Base-Base interactions energy: -81.557 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.799 local terms energy: -92.312082 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.155 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -597.106003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106003 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -159.726 Base-Backbone interact. energy: -1.522 local terms energy: -189.707547 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -584.958486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958486 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -182.490 Base-Backbone interact. energy: -0.239 local terms energy: -207.194425 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -506.005293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.005293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.005293 (E_RNA) where: Base-Base interactions energy: -321.340 where: short stacking energy: -137.437 Base-Backbone interact. energy: -1.203 local terms energy: -183.461853 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.265 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -481.284914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.284914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.284914 (E_RNA) where: Base-Base interactions energy: -301.880 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.862 local terms energy: -178.542494 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -439.348909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.348909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348909 (E_RNA) where: Base-Base interactions energy: -277.085 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.868 local terms energy: -161.395778 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -34.975 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -381.968321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968321 (E_RNA) where: Base-Base interactions energy: -247.376 where: short stacking energy: -107.377 Base-Backbone interact. energy: 1.732 local terms energy: -136.324248 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -12.924 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: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -270.373591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.373591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.373591 (E_RNA) where: Base-Base interactions energy: -136.670 where: short stacking energy: -63.898 Base-Backbone interact. energy: 2.192 local terms energy: -135.895713 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -11.902 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -231.312884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.312884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.312884 (E_RNA) where: Base-Base interactions energy: -107.322 where: short stacking energy: -73.009 Base-Backbone interact. energy: -1.480 local terms energy: -122.510889 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -179.709936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.709936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.709936 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -36.207 Base-Backbone interact. energy: 0.603 local terms energy: -121.505304 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -144.668131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.668131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.668131 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -37.699 Base-Backbone interact. energy: -0.455 local terms energy: -101.950641 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: 11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -583.553096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553096 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.787 local terms energy: -190.950599 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -52.117 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -583.112943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112943 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -178.684 Base-Backbone interact. energy: -1.197 local terms energy: -193.741831 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -62.676 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: 301 Temperature: 1.000000 Total energy: -509.407505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407505 (E_RNA) where: Base-Base interactions energy: -333.344 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.381 local terms energy: -175.682329 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -480.391991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.391991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391991 (E_RNA) where: Base-Base interactions energy: -304.302 where: short stacking energy: -131.423 Base-Backbone interact. energy: -1.928 local terms energy: -174.162163 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -441.689364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.689364 (E_RNA) where: Base-Base interactions energy: -279.111 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.977 local terms energy: -161.601629 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -386.922581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922581 (E_RNA) where: Base-Base interactions energy: -243.946 where: short stacking energy: -97.257 Base-Backbone interact. energy: 0.001 local terms energy: -142.977148 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -269.279506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279506 (E_RNA) where: Base-Base interactions energy: -138.108 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.757 local terms energy: -130.414404 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -5.948 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -231.400477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.400477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.400477 (E_RNA) where: Base-Base interactions energy: -107.474 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.819 local terms energy: -123.106904 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -175.983883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.983883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.983883 (E_RNA) where: Base-Base interactions energy: -84.251 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.040 local terms energy: -91.693047 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -155.659968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.659968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.659968 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.472 local terms energy: -101.775164 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: 6.193 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -599.325209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325209 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.994 local terms energy: -216.747354 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -547.149067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149067 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.915 local terms energy: -186.998952 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -506.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.398886 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -124.880 Base-Backbone interact. energy: -1.475 local terms energy: -175.862172 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.327 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -478.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.015895 (E_RNA) where: Base-Base interactions energy: -308.688 where: short stacking energy: -137.059 Base-Backbone interact. energy: 0.111 local terms energy: -169.438939 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -37.438 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: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -465.394420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.394420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.394420 (E_RNA) where: Base-Base interactions energy: -292.767 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.247 local terms energy: -172.380374 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -395.348722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.348722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.348722 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.490 local terms energy: -149.693842 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -287.253205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253205 (E_RNA) where: Base-Base interactions energy: -163.711 where: short stacking energy: -68.400 Base-Backbone interact. energy: -0.609 local terms energy: -122.933210 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -259.407894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.407894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.407894 (E_RNA) where: Base-Base interactions energy: -126.506 where: short stacking energy: -59.943 Base-Backbone interact. energy: 0.178 local terms energy: -133.080373 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -214.336022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.336022 (E_RNA) where: Base-Base interactions energy: -93.510 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.188 local terms energy: -120.638411 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -148.135679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.135679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.135679 (E_RNA) where: Base-Base interactions energy: -48.225 where: short stacking energy: -33.451 Base-Backbone interact. energy: -0.538 local terms energy: -99.373170 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: 10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.182412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182412 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -188.065 Base-Backbone interact. energy: -0.858 local terms energy: -211.251586 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -549.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.349099 (E_RNA) where: Base-Base interactions energy: -363.924 where: short stacking energy: -139.783 Base-Backbone interact. energy: -0.169 local terms energy: -185.255826 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -505.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.876908 (E_RNA) where: Base-Base interactions energy: -330.900 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.360 local terms energy: -174.616522 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -492.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.105860 (E_RNA) where: Base-Base interactions energy: -313.753 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.606 local terms energy: -177.747488 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -39.645 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -458.744161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.744161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.744161 (E_RNA) where: Base-Base interactions energy: -293.615 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.714 local terms energy: -164.415173 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -371.852874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.852874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.852874 (E_RNA) where: Base-Base interactions energy: -235.580 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.164 local terms energy: -136.108905 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -276.759136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.759136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.759136 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.910 local terms energy: -125.276794 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -203.684999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.684999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.684999 (E_RNA) where: Base-Base interactions energy: -92.615 where: short stacking energy: -53.998 Base-Backbone interact. energy: -0.944 local terms energy: -110.125675 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -9.110 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -260.345359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.345359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345359 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -62.483 Base-Backbone interact. energy: 0.990 local terms energy: -119.127707 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -157.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.130733 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -42.046 Base-Backbone interact. energy: -0.662 local terms energy: -113.145955 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: 3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -586.340304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340304 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -179.030 Base-Backbone interact. energy: -0.784 local terms energy: -205.348035 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -552.863762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863762 (E_RNA) where: Base-Base interactions energy: -371.089 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.377 local terms energy: -181.397324 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -508.097698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.097698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097698 (E_RNA) where: Base-Base interactions energy: -327.389 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.632 local terms energy: -180.077513 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -488.206019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206019 (E_RNA) where: Base-Base interactions energy: -319.856 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.403 local terms energy: -167.946658 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -461.937422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.937422 (E_RNA) where: Base-Base interactions energy: -288.782 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.698 local terms energy: -172.457455 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -394.504712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504712 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.385 local terms energy: -154.770357 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -309.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.104180 (E_RNA) where: Base-Base interactions energy: -185.633 where: short stacking energy: -73.318 Base-Backbone interact. energy: 1.597 local terms energy: -125.068447 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -225.850345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.850345 (E_RNA) where: Base-Base interactions energy: -127.454 where: short stacking energy: -65.167 Base-Backbone interact. energy: 3.810 local terms energy: -102.205967 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -234.764004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.764004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.764004 (E_RNA) where: Base-Base interactions energy: -113.587 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.665 local terms energy: -120.512418 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -155.673695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.673695 (E_RNA) where: Base-Base interactions energy: -62.496 where: short stacking energy: -42.953 Base-Backbone interact. energy: 3.150 local terms energy: -96.327749 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -593.890194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890194 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -171.874 Base-Backbone interact. energy: -1.375 local terms energy: -204.557323 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -545.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.567034 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.690 local terms energy: -181.604245 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -481.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941314 (E_RNA) where: Base-Base interactions energy: -304.870 where: short stacking energy: -139.644 Base-Backbone interact. energy: 0.913 local terms energy: -177.985105 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -478.320673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.320673 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -127.618 Base-Backbone interact. energy: -1.044 local terms energy: -163.626100 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -450.602233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.602233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.602233 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.594 local terms energy: -176.249217 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -403.777661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.777661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.777661 (E_RNA) where: Base-Base interactions energy: -240.941 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.758 local terms energy: -162.078485 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.047 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: 305 Temperature: 1.200000 Total energy: -328.606283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.606283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.606283 (E_RNA) where: Base-Base interactions energy: -199.723 where: short stacking energy: -87.858 Base-Backbone interact. energy: 6.244 local terms energy: -135.127063 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -273.551677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.551677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.551677 (E_RNA) where: Base-Base interactions energy: -159.823 where: short stacking energy: -79.855 Base-Backbone interact. energy: -0.372 local terms energy: -113.356723 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -215.177171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177171 (E_RNA) where: Base-Base interactions energy: -100.547 where: short stacking energy: -51.135 Base-Backbone interact. energy: -1.661 local terms energy: -112.969497 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -2.143 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: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -152.177613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.177613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.177613 (E_RNA) where: Base-Base interactions energy: -60.780 where: short stacking energy: -42.364 Base-Backbone interact. energy: 1.578 local terms energy: -92.975126 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -584.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176815 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.503 local terms energy: -203.809401 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -536.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283185 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -145.293 Base-Backbone interact. energy: -0.346 local terms energy: -170.889791 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -485.574414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.574414 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.512 local terms energy: -162.850637 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -39.780 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -458.896188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.896188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896188 (E_RNA) where: Base-Base interactions energy: -302.343 where: short stacking energy: -117.871 Base-Backbone interact. energy: 2.216 local terms energy: -158.768851 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -431.192655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.192655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.192655 (E_RNA) where: Base-Base interactions energy: -273.884 where: short stacking energy: -115.027 Base-Backbone interact. energy: -1.024 local terms energy: -156.284733 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -20.475 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -439.086191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.086191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.086191 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -114.757 Base-Backbone interact. energy: -0.200 local terms energy: -162.280841 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -368.312911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.312911 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -102.022 Base-Backbone interact. energy: -2.846 local terms energy: -140.637401 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -24.452 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -272.905261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.905261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.905261 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.686 local terms energy: -132.024110 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -174.942228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.942228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942228 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.306 local terms energy: -110.758597 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -7.844 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -203.726732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726732 (E_RNA) where: Base-Base interactions energy: -89.760 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.605 local terms energy: -113.361493 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -596.863403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863403 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.200 local terms energy: -207.490638 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -57.881 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -533.670736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670736 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -138.246 Base-Backbone interact. energy: -1.678 local terms energy: -189.291663 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.824 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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -540.776195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.776195 (E_RNA) where: Base-Base interactions energy: -352.960 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.210 local terms energy: -187.605870 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -436.716247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.716247 (E_RNA) where: Base-Base interactions energy: -276.919 where: short stacking energy: -128.115 Base-Backbone interact. energy: 5.590 local terms energy: -165.387590 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -35.718 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -455.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.936817 (E_RNA) where: Base-Base interactions energy: -289.722 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.042 local terms energy: -166.173632 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -32.987 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -431.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.925810 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -112.610 Base-Backbone interact. energy: 0.391 local terms energy: -156.552560 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -422.033921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.033921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.033921 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -118.713 Base-Backbone interact. energy: -2.850 local terms energy: -152.724764 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -39.121 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: 307 Temperature: 1.250000 Total energy: -281.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.480696 (E_RNA) where: Base-Base interactions energy: -146.996 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.618 local terms energy: -133.866091 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -156.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.528123 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -37.116 Base-Backbone interact. energy: -1.408 local terms energy: -96.168531 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: 3.655 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -146.270905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.270905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.270905 (E_RNA) where: Base-Base interactions energy: -64.867 where: short stacking energy: -37.535 Base-Backbone interact. energy: -1.935 local terms energy: -79.468965 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -603.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244639 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -178.331 Base-Backbone interact. energy: -0.377 local terms energy: -204.088578 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -60.138 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: 308 Temperature: 0.950000 Total energy: -525.473591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.473591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473591 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.183 local terms energy: -172.935393 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -543.468876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.468876 (E_RNA) where: Base-Base interactions energy: -361.353 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.532 local terms energy: -181.583815 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -422.763254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.763254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763254 (E_RNA) where: Base-Base interactions energy: -270.369 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.440 local terms energy: -151.954756 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -457.291798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.291798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.291798 (E_RNA) where: Base-Base interactions energy: -298.898 where: short stacking energy: -133.412 Base-Backbone interact. energy: 0.993 local terms energy: -159.386680 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -442.586607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.586607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.586607 (E_RNA) where: Base-Base interactions energy: -280.608 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.612 local terms energy: -161.366516 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -423.498568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.498568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.498568 (E_RNA) where: Base-Base interactions energy: -263.429 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.623 local terms energy: -159.446194 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -297.116825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.116825 (E_RNA) where: Base-Base interactions energy: -167.101 where: short stacking energy: -63.465 Base-Backbone interact. energy: -2.966 local terms energy: -127.050069 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -163.491998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.491998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.491998 (E_RNA) where: Base-Base interactions energy: -54.028 where: short stacking energy: -54.028 Base-Backbone interact. energy: -0.921 local terms energy: -108.543678 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -159.393662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.393662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.393662 (E_RNA) where: Base-Base interactions energy: -52.481 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.574 local terms energy: -106.338741 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -589.839105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839105 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.019 local terms energy: -203.857232 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -58.947 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -549.218143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.218143 (E_RNA) where: Base-Base interactions energy: -365.416 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.056 local terms energy: -183.746456 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -520.977702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.977702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977702 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -143.188 Base-Backbone interact. energy: -1.381 local terms energy: -183.005889 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -488.308730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.308730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.308730 (E_RNA) where: Base-Base interactions energy: -316.177 where: short stacking energy: -138.730 Base-Backbone interact. energy: 1.429 local terms energy: -173.561243 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -23.987 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -405.884006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.884006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.884006 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.953 local terms energy: -151.368787 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -30.588 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -428.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.398582 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.226 local terms energy: -149.040560 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -30.876 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -421.945673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.945673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945673 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -105.041 Base-Backbone interact. energy: -2.254 local terms energy: -147.389018 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -257.307425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.307425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.307425 (E_RNA) where: Base-Base interactions energy: -139.835 where: short stacking energy: -69.048 Base-Backbone interact. energy: 1.973 local terms energy: -119.446226 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -175.091306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.091306 (E_RNA) where: Base-Base interactions energy: -64.296 where: short stacking energy: -46.384 Base-Backbone interact. energy: 0.648 local terms energy: -111.443619 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -9.987 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -159.790797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.790797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.790797 (E_RNA) where: Base-Base interactions energy: -56.985 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.617 local terms energy: -102.188211 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -597.367452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.367452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367452 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -179.474 Base-Backbone interact. energy: -0.648 local terms energy: -201.233305 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -62.909 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -551.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357685 (E_RNA) where: Base-Base interactions energy: -359.491 where: short stacking energy: -151.425 Base-Backbone interact. energy: -1.159 local terms energy: -190.706994 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -526.521786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.521786 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -149.687 Base-Backbone interact. energy: -1.486 local terms energy: -178.365206 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.466 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -496.912616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.912616 (E_RNA) where: Base-Base interactions energy: -320.050 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.255 local terms energy: -176.607184 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -43.662 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -428.484464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.484464 (E_RNA) where: Base-Base interactions energy: -272.467 where: short stacking energy: -107.136 Base-Backbone interact. energy: 0.442 local terms energy: -156.458511 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -383.516615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.516615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.516615 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -117.688 Base-Backbone interact. energy: -1.142 local terms energy: -160.121831 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -32.070 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -411.684581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684581 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -107.568 Base-Backbone interact. energy: -1.026 local terms energy: -146.284879 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -28.950 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: 310 Temperature: 1.250000 Total energy: -261.213596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.213596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.213596 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.546 local terms energy: -127.633012 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -159.945862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.945862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.945862 (E_RNA) where: Base-Base interactions energy: -45.467 where: short stacking energy: -31.186 Base-Backbone interact. energy: -0.610 local terms energy: -113.868682 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: 5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -152.951460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.951460 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -46.192 Base-Backbone interact. energy: 7.667 local terms energy: -96.809219 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -597.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603233 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -179.885 Base-Backbone interact. energy: 0.553 local terms energy: -203.057917 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -553.621446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621446 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.475 local terms energy: -180.442157 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -530.191460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.191460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191460 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -133.855 Base-Backbone interact. energy: -1.533 local terms energy: -178.178343 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -490.650416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.650416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.650416 (E_RNA) where: Base-Base interactions energy: -306.952 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.987 local terms energy: -182.711974 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -45.069 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -441.915951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.915951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.915951 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.062 local terms energy: -160.237673 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -25.838 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -442.324978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.324978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.324978 (E_RNA) where: Base-Base interactions energy: -287.440 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.398 local terms energy: -154.487028 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -361.761689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761689 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -109.113 Base-Backbone interact. energy: -1.542 local terms energy: -147.127454 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -29.369 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -236.527869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.527869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.527869 (E_RNA) where: Base-Base interactions energy: -130.022 where: short stacking energy: -67.590 Base-Backbone interact. energy: 0.842 local terms energy: -107.347914 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -183.804900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.804900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.804900 (E_RNA) where: Base-Base interactions energy: -84.201 where: short stacking energy: -58.176 Base-Backbone interact. energy: -1.337 local terms energy: -98.266706 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -173.713742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.713742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.713742 (E_RNA) where: Base-Base interactions energy: -68.313 where: short stacking energy: -38.453 Base-Backbone interact. energy: -2.047 local terms energy: -103.353549 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.525476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525476 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -181.378 Base-Backbone interact. energy: -0.648 local terms energy: -205.625883 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -62.154 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -556.670130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670130 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.109 local terms energy: -196.743698 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -535.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082412 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.353 local terms energy: -168.278278 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -478.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.540438 (E_RNA) where: Base-Base interactions energy: -306.150 where: short stacking energy: -135.313 Base-Backbone interact. energy: -1.940 local terms energy: -170.449843 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -479.244981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.244981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.244981 (E_RNA) where: Base-Base interactions energy: -310.973 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.483 local terms energy: -167.789568 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -426.689442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.689442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.689442 (E_RNA) where: Base-Base interactions energy: -264.185 where: short stacking energy: -123.132 Base-Backbone interact. energy: -0.824 local terms energy: -161.680656 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -38.094 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: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -364.947186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.947186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947186 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.392 local terms energy: -130.834905 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -22.884 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: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -278.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206941 (E_RNA) where: Base-Base interactions energy: -131.109 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.363 local terms energy: -146.734863 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -158.608376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.608376 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -51.240 Base-Backbone interact. energy: -1.309 local terms energy: -99.405214 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -144.188905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.188905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.188905 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -35.812 Base-Backbone interact. energy: 0.325 local terms energy: -106.181164 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 10.362 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.884664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884664 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -188.028 Base-Backbone interact. energy: -0.755 local terms energy: -215.614208 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -558.215092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215092 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -155.772 Base-Backbone interact. energy: -1.105 local terms energy: -185.662873 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -538.352979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352979 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -142.369 Base-Backbone interact. energy: -2.704 local terms energy: -183.917664 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -43.697 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -470.397173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.397173 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -140.379 Base-Backbone interact. energy: 0.073 local terms energy: -168.282008 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -456.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.475735 (E_RNA) where: Base-Base interactions energy: -285.088 where: short stacking energy: -123.761 Base-Backbone interact. energy: -0.809 local terms energy: -170.579132 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -41.281 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: 313 Temperature: 1.150000 Total energy: -407.246401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.246401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.246401 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -106.534 Base-Backbone interact. energy: -1.297 local terms energy: -151.334512 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -436.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095895 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.363 local terms energy: -156.013071 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.097 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: 313 Temperature: 1.250000 Total energy: -295.436599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.436599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.436599 (E_RNA) where: Base-Base interactions energy: -168.860 where: short stacking energy: -82.238 Base-Backbone interact. energy: -1.615 local terms energy: -124.962120 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -159.204393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.204393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.204393 (E_RNA) where: Base-Base interactions energy: -55.124 where: short stacking energy: -46.653 Base-Backbone interact. energy: -1.095 local terms energy: -102.984461 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: 10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -161.233811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.233811 (E_RNA) where: Base-Base interactions energy: -59.779 where: short stacking energy: -44.504 Base-Backbone interact. energy: -1.085 local terms energy: -100.369756 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.206233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206233 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.049 local terms energy: -215.187899 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -539.140103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140103 (E_RNA) where: Base-Base interactions energy: -356.418 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.044 local terms energy: -182.678366 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -539.840950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840950 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.975 local terms energy: -182.290549 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -41.782 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -478.235983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235983 (E_RNA) where: Base-Base interactions energy: -315.053 where: short stacking energy: -138.896 Base-Backbone interact. energy: -1.165 local terms energy: -162.017935 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.590 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -459.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.801023 (E_RNA) where: Base-Base interactions energy: -291.029 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.944 local terms energy: -167.828017 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -393.145113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.145113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.145113 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.441 local terms energy: -144.121134 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -436.532372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.532372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.532372 (E_RNA) where: Base-Base interactions energy: -285.148 where: short stacking energy: -124.505 Base-Backbone interact. energy: -0.162 local terms energy: -151.222856 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -278.593538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.593538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593538 (E_RNA) where: Base-Base interactions energy: -154.971 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.224 local terms energy: -123.399225 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -181.530897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.530897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530897 (E_RNA) where: Base-Base interactions energy: -73.652 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.865 local terms energy: -107.014021 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -2.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -157.038290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.038290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.038290 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -36.575 Base-Backbone interact. energy: 1.143 local terms energy: -106.852486 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -0.349 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -603.590689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.590689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590689 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.104 local terms energy: -215.222638 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -30.117 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -554.511027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511027 (E_RNA) where: Base-Base interactions energy: -362.662 where: short stacking energy: -149.480 Base-Backbone interact. energy: -1.887 local terms energy: -189.961517 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -530.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717764 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -141.363 Base-Backbone interact. energy: 0.459 local terms energy: -178.854693 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -481.588560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.588560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.588560 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.520 local terms energy: -180.179221 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -45.881 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -468.276437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.276437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.276437 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.046 local terms energy: -176.922786 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -442.608221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.608221 (E_RNA) where: Base-Base interactions energy: -283.547 where: short stacking energy: -114.695 Base-Backbone interact. energy: -1.208 local terms energy: -157.852908 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.022 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -370.288576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.288576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.288576 (E_RNA) where: Base-Base interactions energy: -225.021 where: short stacking energy: -104.137 Base-Backbone interact. energy: -0.981 local terms energy: -144.287467 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -29.702 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -273.404712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.404712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404712 (E_RNA) where: Base-Base interactions energy: -157.435 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.506 local terms energy: -115.464223 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -158.148533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.148533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.148533 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.579 local terms energy: -116.141172 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: 5.087 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -148.533674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.533674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.533674 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -38.596 Base-Backbone interact. energy: 0.978 local terms energy: -102.398890 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -597.263304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263304 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -188.579 Base-Backbone interact. energy: -0.816 local terms energy: -187.990688 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -546.918687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918687 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -147.105 Base-Backbone interact. energy: -1.180 local terms energy: -185.576388 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -44.123 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: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -533.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.795530 (E_RNA) where: Base-Base interactions energy: -359.870 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.676 local terms energy: -173.249441 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -45.099 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -472.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.076619 (E_RNA) where: Base-Base interactions energy: -309.411 where: short stacking energy: -135.281 Base-Backbone interact. energy: -0.870 local terms energy: -161.795184 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -24.967 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -464.849089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.849089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.849089 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -122.588 Base-Backbone interact. energy: 1.558 local terms energy: -157.149697 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -467.159205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.159205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.159205 (E_RNA) where: Base-Base interactions energy: -298.621 where: short stacking energy: -123.321 Base-Backbone interact. energy: 0.289 local terms energy: -168.826842 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -395.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639245 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -100.584 Base-Backbone interact. energy: -1.096 local terms energy: -136.275971 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.712 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -295.125264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.125264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.125264 (E_RNA) where: Base-Base interactions energy: -178.384 where: short stacking energy: -71.416 Base-Backbone interact. energy: -1.131 local terms energy: -115.610053 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -167.289826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.289826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.289826 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -55.497 Base-Backbone interact. energy: -0.927 local terms energy: -109.190579 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -155.543845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.543845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.543845 (E_RNA) where: Base-Base interactions energy: -62.493 where: short stacking energy: -51.742 Base-Backbone interact. energy: 0.138 local terms energy: -93.187885 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: 0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -594.843968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843968 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -178.402 Base-Backbone interact. energy: -0.710 local terms energy: -206.887536 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -526.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.071323 (E_RNA) where: Base-Base interactions energy: -348.467 where: short stacking energy: -137.646 Base-Backbone interact. energy: 0.557 local terms energy: -178.160654 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -42.659 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: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -526.472796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.472796 (E_RNA) where: Base-Base interactions energy: -347.770 where: short stacking energy: -130.554 Base-Backbone interact. energy: -1.106 local terms energy: -177.597332 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -462.850617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.850617 (E_RNA) where: Base-Base interactions energy: -293.491 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.989 local terms energy: -168.370402 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -447.762970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.762970 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.553 local terms energy: -168.106431 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -471.593874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.593874 (E_RNA) where: Base-Base interactions energy: -296.403 where: short stacking energy: -124.590 Base-Backbone interact. energy: 0.796 local terms energy: -175.986851 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -380.176631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176631 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -107.609 Base-Backbone interact. energy: 4.669 local terms energy: -148.579987 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -29.314 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -253.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.417112 (E_RNA) where: Base-Base interactions energy: -141.540 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.961 local terms energy: -110.915544 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -183.658277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.658277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.658277 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -58.589 Base-Backbone interact. energy: -1.113 local terms energy: -120.142808 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -7.545 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -152.838630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.838630 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -34.839 Base-Backbone interact. energy: -0.389 local terms energy: -113.734904 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -587.499404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.499404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499404 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.134 local terms energy: -207.447753 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -560.245873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245873 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -157.629 Base-Backbone interact. energy: 2.316 local terms energy: -189.177164 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -518.952965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.952965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.952965 (E_RNA) where: Base-Base interactions energy: -340.021 where: short stacking energy: -138.588 Base-Backbone interact. energy: -1.446 local terms energy: -177.486411 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -37.773 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -467.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.874646 (E_RNA) where: Base-Base interactions energy: -302.666 where: short stacking energy: -128.767 Base-Backbone interact. energy: -1.734 local terms energy: -163.475333 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -23.366 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -444.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.984545 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.624 local terms energy: -159.975978 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -454.601352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.601352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.601352 (E_RNA) where: Base-Base interactions energy: -285.739 where: short stacking energy: -126.882 Base-Backbone interact. energy: -1.498 local terms energy: -167.364334 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -399.011546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.011546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.011546 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -98.778 Base-Backbone interact. energy: 2.013 local terms energy: -142.640951 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -23.288 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -248.384830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.384830 (E_RNA) where: Base-Base interactions energy: -125.404 where: short stacking energy: -67.359 Base-Backbone interact. energy: -0.368 local terms energy: -122.613608 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -161.402247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.402247 (E_RNA) where: Base-Base interactions energy: -44.697 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.688 local terms energy: -116.017573 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -5.971 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: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -155.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.223597 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.511 local terms energy: -100.195322 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: 6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -599.175964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175964 (E_RNA) where: Base-Base interactions energy: -388.035 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.018 local terms energy: -211.123358 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -530.552310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552310 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.225 local terms energy: -181.222194 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -42.728 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -540.999697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999697 (E_RNA) where: Base-Base interactions energy: -360.041 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.807 local terms energy: -180.151499 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -468.027680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.027680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027680 (E_RNA) where: Base-Base interactions energy: -302.813 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.206 local terms energy: -165.008406 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.246 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -474.766383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.766383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766383 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.281 local terms energy: -177.632780 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -44.031 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -444.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.423744 (E_RNA) where: Base-Base interactions energy: -283.109 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.416 local terms energy: -160.899279 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -378.323693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.323693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.323693 (E_RNA) where: Base-Base interactions energy: -234.147 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.230 local terms energy: -143.945859 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -261.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.553748 (E_RNA) where: Base-Base interactions energy: -143.033 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.697 local terms energy: -117.824108 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -154.356276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.356276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.356276 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -45.122 Base-Backbone interact. energy: 0.370 local terms energy: -107.164315 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -160.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.363977 (E_RNA) where: Base-Base interactions energy: -48.125 where: short stacking energy: -41.003 Base-Backbone interact. energy: -0.700 local terms energy: -111.538301 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.577 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -596.738376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738376 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -180.419 Base-Backbone interact. energy: 1.177 local terms energy: -205.670721 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -543.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.078739 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.026 local terms energy: -179.779741 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -557.793465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793465 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.051 local terms energy: -178.366791 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -489.092913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.092913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092913 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.484 local terms energy: -171.305179 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -461.181757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.181757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.181757 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.161 local terms energy: -158.184003 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -446.108345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.108345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.108345 (E_RNA) where: Base-Base interactions energy: -286.299 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.808645 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -352.843001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.843001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.843001 (E_RNA) where: Base-Base interactions energy: -211.434 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.717 local terms energy: -140.692466 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -271.089705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.089705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.089705 (E_RNA) where: Base-Base interactions energy: -138.135 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.307 local terms energy: -132.647333 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -15.517 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -160.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.843308 (E_RNA) where: Base-Base interactions energy: -46.476 where: short stacking energy: -35.795 Base-Backbone interact. energy: 1.243 local terms energy: -115.609513 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -182.297435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.297435 (E_RNA) where: Base-Base interactions energy: -81.532 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.461 local terms energy: -100.303770 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -598.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118350 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -178.363 Base-Backbone interact. energy: -0.105 local terms energy: -202.717684 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -547.357216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357216 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.353 local terms energy: -182.012620 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -536.554119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554119 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -160.950 Base-Backbone interact. energy: -1.087 local terms energy: -182.822851 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -506.958039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.958039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958039 (E_RNA) where: Base-Base interactions energy: -322.247 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.317 local terms energy: -184.393500 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -445.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.845096 (E_RNA) where: Base-Base interactions energy: -302.474 where: short stacking energy: -114.713 Base-Backbone interact. energy: 0.319 local terms energy: -143.689995 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -435.376112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376112 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -122.961 Base-Backbone interact. energy: 3.686 local terms energy: -160.862635 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -34.880 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -394.014659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.014659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.014659 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -110.065 Base-Backbone interact. energy: -0.014 local terms energy: -154.304804 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -35.975 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -284.648215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.648215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.648215 (E_RNA) where: Base-Base interactions energy: -144.350 where: short stacking energy: -73.221 Base-Backbone interact. energy: -2.378 local terms energy: -137.920338 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -185.417791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.417791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417791 (E_RNA) where: Base-Base interactions energy: -58.432 where: short stacking energy: -44.628 Base-Backbone interact. energy: -0.211 local terms energy: -126.775273 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -151.755563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.755563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.755563 (E_RNA) where: Base-Base interactions energy: -38.353 where: short stacking energy: -38.353 Base-Backbone interact. energy: -1.128 local terms energy: -112.274362 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -15.518 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -585.656013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656013 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.504 local terms energy: -210.496388 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -552.381747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381747 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.213 local terms energy: -191.647279 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.171 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -526.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.835418 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.097 local terms energy: -191.083548 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -522.367818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367818 (E_RNA) where: Base-Base interactions energy: -356.696 where: short stacking energy: -150.008 Base-Backbone interact. energy: 0.035 local terms energy: -165.706599 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -46.964 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -465.990452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.990452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.990452 (E_RNA) where: Base-Base interactions energy: -306.546 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.181 local terms energy: -159.263079 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -414.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.570616 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -113.947 Base-Backbone interact. energy: 1.874 local terms energy: -148.060141 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -29.748 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: 322 Temperature: 1.200000 Total energy: -293.100579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.100579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.100579 (E_RNA) where: Base-Base interactions energy: -182.215 where: short stacking energy: -100.743 Base-Backbone interact. energy: 0.888 local terms energy: -111.774321 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -388.087831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087831 (E_RNA) where: Base-Base interactions energy: -239.643 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.826 local terms energy: -147.618827 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -19.240 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -191.459560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459560 (E_RNA) where: Base-Base interactions energy: -76.590 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.604 local terms energy: -114.265678 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -158.554551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.554551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.554551 (E_RNA) where: Base-Base interactions energy: -56.572 where: short stacking energy: -48.614 Base-Backbone interact. energy: 0.837 local terms energy: -102.819540 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -594.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972770 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -182.302 Base-Backbone interact. energy: 0.945 local terms energy: -210.706861 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -547.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917101 (E_RNA) where: Base-Base interactions energy: -353.777 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.131 local terms energy: -194.008589 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -499.663651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663651 (E_RNA) where: Base-Base interactions energy: -328.546 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.164 local terms energy: -171.281078 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -491.780555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780555 (E_RNA) where: Base-Base interactions energy: -334.788 where: short stacking energy: -130.375 Base-Backbone interact. energy: -0.537 local terms energy: -156.455548 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.575 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -458.086321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.086321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.086321 (E_RNA) where: Base-Base interactions energy: -298.875 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.187 local terms energy: -159.024282 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -438.578627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.578627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.578627 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.185 local terms energy: -175.738752 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -285.111212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.111212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.111212 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -72.587 Base-Backbone interact. energy: 0.080 local terms energy: -126.254375 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -359.266705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.266705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.266705 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.055 local terms energy: -134.729879 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -154.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.313436 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -31.181 Base-Backbone interact. energy: -1.004 local terms energy: -114.169719 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: 8.361 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -150.090885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.090885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.090885 (E_RNA) where: Base-Base interactions energy: -53.857 where: short stacking energy: -51.504 Base-Backbone interact. energy: 1.136 local terms energy: -97.369552 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: 5.076 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -597.927627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927627 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -180.070 Base-Backbone interact. energy: -0.030 local terms energy: -201.619955 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -32.768 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -550.791834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.791834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791834 (E_RNA) where: Base-Base interactions energy: -354.660 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.061 local terms energy: -196.069978 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -497.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.778289 (E_RNA) where: Base-Base interactions energy: -322.715 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.242 local terms energy: -174.821156 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -470.362611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362611 (E_RNA) where: Base-Base interactions energy: -296.123 where: short stacking energy: -125.134 Base-Backbone interact. energy: 0.639 local terms energy: -174.878404 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -40.177 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -437.453726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.453726 (E_RNA) where: Base-Base interactions energy: -285.717 where: short stacking energy: -123.631 Base-Backbone interact. energy: 0.140 local terms energy: -151.877037 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -441.903560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903560 (E_RNA) where: Base-Base interactions energy: -283.681 where: short stacking energy: -117.716 Base-Backbone interact. energy: 0.249 local terms energy: -158.471161 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -313.168535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168535 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -81.663 Base-Backbone interact. energy: 0.038 local terms energy: -126.703333 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -267.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.296871 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -68.117 Base-Backbone interact. energy: -0.625 local terms energy: -120.517251 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -159.253031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.253031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.253031 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.502 local terms energy: -108.539616 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -1.358 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -204.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837141 (E_RNA) where: Base-Base interactions energy: -87.129 where: short stacking energy: -38.257 Base-Backbone interact. energy: -1.284 local terms energy: -116.424060 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -590.386503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386503 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -175.681 Base-Backbone interact. energy: -0.015 local terms energy: -208.079453 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -545.009824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009824 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.246 local terms energy: -189.643163 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -493.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302055 (E_RNA) where: Base-Base interactions energy: -328.296 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.572 local terms energy: -164.433518 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -35.439 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -428.464129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.464129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.464129 (E_RNA) where: Base-Base interactions energy: -273.956 where: short stacking energy: -122.390 Base-Backbone interact. energy: 0.602 local terms energy: -155.109890 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -19.264 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -473.873745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873745 (E_RNA) where: Base-Base interactions energy: -295.162 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.441 local terms energy: -178.270699 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -448.538641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.538641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.538641 (E_RNA) where: Base-Base interactions energy: -286.472 where: short stacking energy: -134.009 Base-Backbone interact. energy: -0.225 local terms energy: -161.842388 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -340.063610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.063610 (E_RNA) where: Base-Base interactions energy: -198.269 where: short stacking energy: -93.252 Base-Backbone interact. energy: 3.379 local terms energy: -145.173942 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -191.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.218004 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -47.585 Base-Backbone interact. energy: -0.521 local terms energy: -114.240171 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -258.358193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.358193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.358193 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -55.516 Base-Backbone interact. energy: 0.971 local terms energy: -124.409656 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -145.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.908935 (E_RNA) where: Base-Base interactions energy: -39.240 where: short stacking energy: -22.557 Base-Backbone interact. energy: -0.496 local terms energy: -106.172754 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -537.166690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.166690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.166690 (E_RNA) where: Base-Base interactions energy: -344.547 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.130 local terms energy: -192.489749 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -572.880544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880544 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.336 local terms energy: -198.365345 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -57.247 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -505.095769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.095769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095769 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.941 local terms energy: -171.200002 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -27.869 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -446.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.674053 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -117.876 Base-Backbone interact. energy: 0.211 local terms energy: -170.661974 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -32.956 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -452.598011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.598011 (E_RNA) where: Base-Base interactions energy: -283.596 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.885 local terms energy: -168.116563 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -430.862257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.862257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.862257 (E_RNA) where: Base-Base interactions energy: -272.965 where: short stacking energy: -126.194 Base-Backbone interact. energy: -0.597 local terms energy: -157.300292 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -331.205030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.205030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.205030 (E_RNA) where: Base-Base interactions energy: -186.191 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.235 local terms energy: -144.779096 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -164.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.360528 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -38.275 Base-Backbone interact. energy: -1.701 local terms energy: -114.469237 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: 7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -252.890509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890509 (E_RNA) where: Base-Base interactions energy: -132.692 where: short stacking energy: -58.288 Base-Backbone interact. energy: -1.248 local terms energy: -118.950438 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -160.088351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.088351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.088351 (E_RNA) where: Base-Base interactions energy: -52.881 where: short stacking energy: -39.640 Base-Backbone interact. energy: -0.282 local terms energy: -106.925839 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -570.942205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.942205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.942205 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.492 local terms energy: -196.260100 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.983 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -573.056155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056155 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.028 local terms energy: -206.382579 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -517.523224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.523224 (E_RNA) where: Base-Base interactions energy: -351.408 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.156 local terms energy: -165.958595 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -471.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.773697 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -135.147 Base-Backbone interact. energy: -0.247 local terms energy: -161.307107 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -37.290 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -423.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.182659 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -115.927 Base-Backbone interact. energy: -1.983 local terms energy: -160.488368 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -32.198 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -426.186429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.186429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.186429 (E_RNA) where: Base-Base interactions energy: -274.518 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.173 local terms energy: -151.495390 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -20.225 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -365.920988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.920988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.920988 (E_RNA) where: Base-Base interactions energy: -228.239 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.714 local terms energy: -136.967687 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -266.272869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.272869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.272869 (E_RNA) where: Base-Base interactions energy: -131.561 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.889 local terms energy: -133.823442 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -11.594 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -153.701705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.701705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.701705 (E_RNA) where: Base-Base interactions energy: -49.696 where: short stacking energy: -41.455 Base-Backbone interact. energy: 1.402 local terms energy: -105.408496 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -186.382565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.382565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.382565 (E_RNA) where: Base-Base interactions energy: -71.981 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.181 local terms energy: -114.220040 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -594.760358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760358 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.516 local terms energy: -207.302228 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -56.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -548.724492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724492 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -149.097 Base-Backbone interact. energy: 0.026 local terms energy: -184.941848 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -522.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.626360 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -129.395 Base-Backbone interact. energy: -1.604 local terms energy: -183.516280 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -477.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574560 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.354 local terms energy: -181.982377 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -34.981 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -438.968765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.968765 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.547 local terms energy: -156.381208 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -33.206 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -457.477455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.477455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477455 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -133.709 Base-Backbone interact. energy: 0.308 local terms energy: -156.128689 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -365.385112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385112 (E_RNA) where: Base-Base interactions energy: -225.829 where: short stacking energy: -95.594 Base-Backbone interact. energy: 0.348 local terms energy: -139.904461 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -19.545 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -270.946519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.946519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.946519 (E_RNA) where: Base-Base interactions energy: -140.639 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.255 local terms energy: -130.052663 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -173.392593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.392593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.392593 (E_RNA) where: Base-Base interactions energy: -75.364 where: short stacking energy: -44.763 Base-Backbone interact. energy: 0.836 local terms energy: -98.864560 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: 7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -158.048243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.048243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.048243 (E_RNA) where: Base-Base interactions energy: -55.966 where: short stacking energy: -41.165 Base-Backbone interact. energy: 1.690 local terms energy: -103.772468 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -594.702934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702934 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.068 local terms energy: -209.874814 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -59.489 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -556.619719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.619719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619719 (E_RNA) where: Base-Base interactions energy: -359.559 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.771 local terms energy: -196.289780 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -26.266 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -525.672153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672153 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.019 local terms energy: -190.642290 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -473.303740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.303740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.303740 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.331 local terms energy: -166.475098 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -36.830 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -436.395806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.395806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395806 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -110.570 Base-Backbone interact. energy: -0.657 local terms energy: -160.834441 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -33.296 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -435.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.180050 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.318 local terms energy: -158.844531 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -29.863 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -380.046880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046880 (E_RNA) where: Base-Base interactions energy: -230.744 where: short stacking energy: -108.379 Base-Backbone interact. energy: 1.015 local terms energy: -150.318017 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -260.376031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.376031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.376031 (E_RNA) where: Base-Base interactions energy: -133.831 where: short stacking energy: -67.662 Base-Backbone interact. energy: -1.521 local terms energy: -125.023725 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -172.336572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.336572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.336572 (E_RNA) where: Base-Base interactions energy: -63.758 where: short stacking energy: -46.665 Base-Backbone interact. energy: -1.169 local terms energy: -107.409683 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -163.114647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.114647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.114647 (E_RNA) where: Base-Base interactions energy: -51.409 where: short stacking energy: -36.060 Base-Backbone interact. energy: -0.529 local terms energy: -111.176495 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -557.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104794 (E_RNA) where: Base-Base interactions energy: -362.799 where: short stacking energy: -160.487 Base-Backbone interact. energy: -2.332 local terms energy: -191.973625 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -584.249880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249880 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.009 local terms energy: -203.408551 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -58.123 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: 330 Temperature: 1.000000 Total energy: -534.798449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.798449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.798449 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -141.299 Base-Backbone interact. energy: 0.089 local terms energy: -176.834248 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -480.681711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681711 (E_RNA) where: Base-Base interactions energy: -303.555 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.354 local terms energy: -176.772583 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -45.547 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: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -488.178751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.178751 (E_RNA) where: Base-Base interactions energy: -321.035 where: short stacking energy: -132.328 Base-Backbone interact. energy: 0.308 local terms energy: -167.451355 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -451.075241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.075241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.075241 (E_RNA) where: Base-Base interactions energy: -291.257 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.198 local terms energy: -159.619406 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -38.733 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -385.742446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.742446 (E_RNA) where: Base-Base interactions energy: -237.603 where: short stacking energy: -108.702 Base-Backbone interact. energy: 0.304 local terms energy: -148.443348 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -267.532827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.532827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.532827 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -65.585 Base-Backbone interact. energy: -1.974 local terms energy: -126.993597 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -163.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.090903 (E_RNA) where: Base-Base interactions energy: -60.050 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.659 local terms energy: -102.382576 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -167.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.876367 (E_RNA) where: Base-Base interactions energy: -68.493 where: short stacking energy: -49.292 Base-Backbone interact. energy: 1.368 local terms energy: -100.750627 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -564.075422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075422 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.408 local terms energy: -191.843444 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -540.229748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.229748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229748 (E_RNA) where: Base-Base interactions energy: -362.658 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.474 local terms energy: -177.097786 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -569.233801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233801 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.366 local terms energy: -200.462489 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -484.144076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.144076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144076 (E_RNA) where: Base-Base interactions energy: -297.445 where: short stacking energy: -119.307 Base-Backbone interact. energy: -0.886 local terms energy: -185.813197 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -492.878781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.878781 (E_RNA) where: Base-Base interactions energy: -306.604 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.232 local terms energy: -186.043022 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -454.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469371 (E_RNA) where: Base-Base interactions energy: -290.718 where: short stacking energy: -131.975 Base-Backbone interact. energy: -0.643 local terms energy: -163.108951 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -23.549 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -387.209580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.209580 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -108.609 Base-Backbone interact. energy: 0.242 local terms energy: -146.226632 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -254.132739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132739 (E_RNA) where: Base-Base interactions energy: -130.150 where: short stacking energy: -64.931 Base-Backbone interact. energy: -1.342 local terms energy: -122.641025 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -3.463 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -150.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.572491 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -25.319 Base-Backbone interact. energy: 0.669 local terms energy: -100.502845 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: 7.922 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -151.742186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.742186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.742186 (E_RNA) where: Base-Base interactions energy: -45.973 where: short stacking energy: -41.313 Base-Backbone interact. energy: -0.495 local terms energy: -105.274750 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -561.449549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.449549 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.766 local terms energy: -179.987176 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -545.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.643593 (E_RNA) where: Base-Base interactions energy: -376.525 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.087 local terms energy: -169.032308 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -561.068507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068507 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.059 local terms energy: -192.591643 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -57.744 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: 332 Temperature: 1.050000 Total energy: -478.975803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975803 (E_RNA) where: Base-Base interactions energy: -312.369 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.341 local terms energy: -166.266095 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -14.827 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -487.360430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360430 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.592 local terms energy: -176.905389 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -39.587 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: 332 Temperature: 1.150000 Total energy: -442.976235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.976235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.976235 (E_RNA) where: Base-Base interactions energy: -282.099 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.120 local terms energy: -160.757559 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -348.287108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.287108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.287108 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.913 local terms energy: -136.308046 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -274.073849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.073849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.073849 (E_RNA) where: Base-Base interactions energy: -141.437 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.202 local terms energy: -132.434456 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -163.014625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.014625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.014625 (E_RNA) where: Base-Base interactions energy: -51.982 where: short stacking energy: -43.814 Base-Backbone interact. energy: 2.315 local terms energy: -113.347659 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -157.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.075118 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -39.512 Base-Backbone interact. energy: -0.428 local terms energy: -115.364700 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -566.486897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486897 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.418 local terms energy: -185.850694 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -20.778 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -575.993340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993340 (E_RNA) where: Base-Base interactions energy: -361.436 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.002 local terms energy: -214.555586 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -60.200 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -533.189547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189547 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.161 local terms energy: -167.878636 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -495.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.892434 (E_RNA) where: Base-Base interactions energy: -315.098 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.482 local terms energy: -180.311864 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -35.590 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -485.884728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.884728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.884728 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.166 local terms energy: -168.345266 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -456.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730159 (E_RNA) where: Base-Base interactions energy: -285.144 where: short stacking energy: -123.235 Base-Backbone interact. energy: 0.773 local terms energy: -172.359709 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -331.927504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.927504 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -93.568 Base-Backbone interact. energy: -1.846 local terms energy: -130.213401 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -21.196 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -274.893968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.893968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.893968 (E_RNA) where: Base-Base interactions energy: -148.005 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.373 local terms energy: -126.516397 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -213.755432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755432 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -54.542 Base-Backbone interact. energy: -1.163 local terms energy: -122.415516 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -12.608 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -140.913563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.913563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.913563 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.640 local terms energy: -103.249791 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: 8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -596.665710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665710 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -180.793 Base-Backbone interact. energy: -1.185 local terms energy: -208.605414 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -64.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -564.828115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828115 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -160.276 Base-Backbone interact. energy: -1.841 local terms energy: -180.151256 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -529.281414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281414 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -130.137 Base-Backbone interact. energy: 0.563 local terms energy: -172.908078 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -500.851178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.851178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.851178 (E_RNA) where: Base-Base interactions energy: -331.377 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.167 local terms energy: -169.307205 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -485.435154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.435154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435154 (E_RNA) where: Base-Base interactions energy: -309.520 where: short stacking energy: -136.085 Base-Backbone interact. energy: -0.324 local terms energy: -175.590951 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -46.744 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -442.013917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.013917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.013917 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -114.457 Base-Backbone interact. energy: 0.631 local terms energy: -157.653680 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -34.217 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -276.276213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.276213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.276213 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.502 local terms energy: -113.682930 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -10.763 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -218.132890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.132890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.132890 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -52.269 Base-Backbone interact. energy: -0.292 local terms energy: -121.773626 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -209.968192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.968192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.968192 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.467 local terms energy: -111.306249 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -164.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.231735 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -41.438 Base-Backbone interact. energy: 2.211 local terms energy: -117.632485 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.158 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -594.534653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.534653 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.133 local terms energy: -207.989944 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -63.631 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -541.509334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.509334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509334 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -136.489 Base-Backbone interact. energy: -1.017 local terms energy: -187.424859 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -535.592101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592101 (E_RNA) where: Base-Base interactions energy: -348.443 where: short stacking energy: -155.525 Base-Backbone interact. energy: 0.332 local terms energy: -187.481760 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -512.686759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.686759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.686759 (E_RNA) where: Base-Base interactions energy: -340.151 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.379 local terms energy: -172.157330 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -473.104183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.104183 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -128.209 Base-Backbone interact. energy: -1.497 local terms energy: -170.426515 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -450.025973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.025973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025973 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -117.931 Base-Backbone interact. energy: -1.196 local terms energy: -160.014192 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -293.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.619077 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.261 local terms energy: -136.017473 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -11.741 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -184.545690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.545690 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -51.155 Base-Backbone interact. energy: -0.462 local terms energy: -116.246788 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -213.959050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.959050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.959050 (E_RNA) where: Base-Base interactions energy: -112.569 where: short stacking energy: -38.951 Base-Backbone interact. energy: 0.449 local terms energy: -101.838944 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -158.686327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.686327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686327 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -51.093 Base-Backbone interact. energy: 0.216 local terms energy: -95.426527 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.103108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103108 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.209 local terms energy: -217.074539 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -549.215217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215217 (E_RNA) where: Base-Base interactions energy: -364.578 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.693 local terms energy: -183.943795 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.168 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: 336 Temperature: 1.000000 Total energy: -520.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582662 (E_RNA) where: Base-Base interactions energy: -350.004 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.422 local terms energy: -170.156901 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -496.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.828356 (E_RNA) where: Base-Base interactions energy: -323.457 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.418 local terms energy: -172.953222 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -475.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839294 (E_RNA) where: Base-Base interactions energy: -308.806 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.573 local terms energy: -166.460128 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -44.968 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -446.066069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.066069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.066069 (E_RNA) where: Base-Base interactions energy: -301.710 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.844 local terms energy: -143.511825 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -20.764 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -318.804170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.804170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.804170 (E_RNA) where: Base-Base interactions energy: -191.234 where: short stacking energy: -91.834 Base-Backbone interact. energy: -1.306 local terms energy: -126.264417 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -187.403086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.403086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.403086 (E_RNA) where: Base-Base interactions energy: -67.449 where: short stacking energy: -47.799 Base-Backbone interact. energy: -1.342 local terms energy: -118.611840 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -7.789 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -218.937854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.937854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.937854 (E_RNA) where: Base-Base interactions energy: -104.322 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.700 local terms energy: -113.915997 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -167.549241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.549241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.549241 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -38.617 Base-Backbone interact. energy: -1.860 local terms energy: -99.687842 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: 12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -598.599804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.599804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599804 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -181.419 Base-Backbone interact. energy: -0.864 local terms energy: -203.813987 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -61.172 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -529.850206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.850206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850206 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -137.195 Base-Backbone interact. energy: -2.451 local terms energy: -158.409729 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -541.268601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.268601 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.066 local terms energy: -186.616154 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -488.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.045736 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -137.001 Base-Backbone interact. energy: -1.472 local terms energy: -168.672019 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -473.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.998926 (E_RNA) where: Base-Base interactions energy: -312.866 where: short stacking energy: -125.911 Base-Backbone interact. energy: 2.225 local terms energy: -163.357944 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -420.644107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.644107 (E_RNA) where: Base-Base interactions energy: -270.354 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.325 local terms energy: -149.964293 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -314.487065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.487065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.487065 (E_RNA) where: Base-Base interactions energy: -167.388 where: short stacking energy: -79.440 Base-Backbone interact. energy: 3.317 local terms energy: -150.415998 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -236.275951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.275951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.275951 (E_RNA) where: Base-Base interactions energy: -111.950 where: short stacking energy: -46.716 Base-Backbone interact. energy: -2.167 local terms energy: -122.158803 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -188.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376839 (E_RNA) where: Base-Base interactions energy: -72.620 where: short stacking energy: -58.258 Base-Backbone interact. energy: 0.419 local terms energy: -116.175720 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -152.861412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.861412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.861412 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -40.961 Base-Backbone interact. energy: 0.558 local terms energy: -111.721965 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -0.274 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -589.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892844 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -179.589 Base-Backbone interact. energy: -0.290 local terms energy: -210.392441 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -540.910164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910164 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.727 local terms energy: -184.484286 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -542.939819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939819 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -149.171 Base-Backbone interact. energy: -1.022 local terms energy: -181.592405 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -473.338578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.338578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.338578 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.407 local terms energy: -158.832929 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -477.615842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615842 (E_RNA) where: Base-Base interactions energy: -304.120 where: short stacking energy: -130.545 Base-Backbone interact. energy: -0.586 local terms energy: -172.910178 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -422.834304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.834304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.834304 (E_RNA) where: Base-Base interactions energy: -271.111 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.240 local terms energy: -151.483097 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -35.371 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -264.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.552028 (E_RNA) where: Base-Base interactions energy: -145.470 where: short stacking energy: -69.955 Base-Backbone interact. energy: -1.834 local terms energy: -117.247408 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -240.709968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.709968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.709968 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -55.074 Base-Backbone interact. energy: -1.019 local terms energy: -102.955288 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -163.040558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.040558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.040558 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -53.167 Base-Backbone interact. energy: 1.589 local terms energy: -91.938406 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: 6.976 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -178.675980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.675980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675980 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -45.762 Base-Backbone interact. energy: 0.601 local terms energy: -107.532739 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: 0.213 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644686 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.729 local terms energy: -211.895793 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -64.335 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -541.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625613 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.731 local terms energy: -188.424569 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -41.661 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -539.183513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183513 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -145.777 Base-Backbone interact. energy: 1.213 local terms energy: -187.041675 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -470.256141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256141 (E_RNA) where: Base-Base interactions energy: -304.927 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.535 local terms energy: -164.794659 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -35.574 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -452.848906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.848906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.848906 (E_RNA) where: Base-Base interactions energy: -288.208 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.319 local terms energy: -164.321410 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -416.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.763246 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -105.004 Base-Backbone interact. energy: -0.326 local terms energy: -156.483824 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -289.073338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.073338 (E_RNA) where: Base-Base interactions energy: -154.142 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.137 local terms energy: -134.794343 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -193.776950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.776950 (E_RNA) where: Base-Base interactions energy: -75.967 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.143 local terms energy: -117.667381 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: 8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -191.144872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.144872 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.890 local terms energy: -120.312197 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -149.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.871174 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.712 local terms energy: -101.009606 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.438 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -594.313796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.313796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313796 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.030 local terms energy: -208.320256 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -63.709 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: 340 Temperature: 0.950000 Total energy: -526.408558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.408558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408558 (E_RNA) where: Base-Base interactions energy: -350.126 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.637 local terms energy: -175.645948 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -40.336 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -538.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.974694 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.377 local terms energy: -182.728276 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.881 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -453.472080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.472080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472080 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -123.278 Base-Backbone interact. energy: -1.069 local terms energy: -150.442900 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -448.497554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.497554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.497554 (E_RNA) where: Base-Base interactions energy: -279.275 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.564 local terms energy: -168.657997 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -37.485 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -433.138257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.138257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.138257 (E_RNA) where: Base-Base interactions energy: -284.700 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.753 local terms energy: -147.685011 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -291.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.630223 (E_RNA) where: Base-Base interactions energy: -159.933 where: short stacking energy: -62.124 Base-Backbone interact. energy: -1.657 local terms energy: -130.040702 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -170.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.104486 (E_RNA) where: Base-Base interactions energy: -53.826 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.320 local terms energy: -115.958655 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: 4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -167.904130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.904130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.904130 (E_RNA) where: Base-Base interactions energy: -56.181 where: short stacking energy: -47.390 Base-Backbone interact. energy: -1.990 local terms energy: -109.732972 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -11.649 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -159.283314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.283314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.283314 (E_RNA) where: Base-Base interactions energy: -60.595 where: short stacking energy: -34.859 Base-Backbone interact. energy: 0.904 local terms energy: -99.592427 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: 9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -597.576202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.576202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576202 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -180.196 Base-Backbone interact. energy: -0.114 local terms energy: -194.337465 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -63.345 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -531.461839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461839 (E_RNA) where: Base-Base interactions energy: -347.551 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.535 local terms energy: -183.375799 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.977 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: 341 Temperature: 1.000000 Total energy: -523.574355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.574355 (E_RNA) where: Base-Base interactions energy: -338.541 where: short stacking energy: -149.760 Base-Backbone interact. energy: -2.944 local terms energy: -182.089921 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -43.327 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -483.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668148 (E_RNA) where: Base-Base interactions energy: -304.865 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.198 local terms energy: -179.000522 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -430.257195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.257195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.257195 (E_RNA) where: Base-Base interactions energy: -271.641 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.785 local terms energy: -157.830594 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -447.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.769507 (E_RNA) where: Base-Base interactions energy: -289.205 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.242 local terms energy: -158.322606 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -288.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.331895 (E_RNA) where: Base-Base interactions energy: -159.113 where: short stacking energy: -77.859 Base-Backbone interact. energy: 0.456 local terms energy: -129.674772 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -178.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322851 (E_RNA) where: Base-Base interactions energy: -53.077 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.092 local terms energy: -125.154717 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -8.196 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -177.301758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.301758 (E_RNA) where: Base-Base interactions energy: -56.366 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.235 local terms energy: -120.700677 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -156.261600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.261600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.261600 (E_RNA) where: Base-Base interactions energy: -51.812 where: short stacking energy: -31.440 Base-Backbone interact. energy: 1.526 local terms energy: -105.975709 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: 7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -560.236251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236251 (E_RNA) where: Base-Base interactions energy: -366.505 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.349 local terms energy: -193.381985 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -572.086273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086273 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.706 local terms energy: -195.836209 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -496.928782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.928782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928782 (E_RNA) where: Base-Base interactions energy: -323.005 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.548 local terms energy: -173.376333 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -452.137325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.137325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137325 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.879 local terms energy: -174.891751 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -475.960966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.960966 (E_RNA) where: Base-Base interactions energy: -328.141 where: short stacking energy: -148.281 Base-Backbone interact. energy: 0.744 local terms energy: -148.563555 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -439.923619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.923619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.923619 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -115.169 Base-Backbone interact. energy: -1.276 local terms energy: -165.245706 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -35.358 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -262.744193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.744193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.744193 (E_RNA) where: Base-Base interactions energy: -138.222 where: short stacking energy: -69.990 Base-Backbone interact. energy: 3.966 local terms energy: -128.488899 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -201.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.436295 (E_RNA) where: Base-Base interactions energy: -87.675 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.933 local terms energy: -112.828310 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: 4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -177.624864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.624864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.624864 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -34.173 Base-Backbone interact. energy: -0.769 local terms energy: -111.694514 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -151.179285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.179285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.179285 (E_RNA) where: Base-Base interactions energy: -62.322 where: short stacking energy: -46.985 Base-Backbone interact. energy: 1.283 local terms energy: -90.139762 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -2.393 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -560.164608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164608 (E_RNA) where: Base-Base interactions energy: -359.317 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.197 local terms energy: -200.650353 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -46.086 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.566414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566414 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.137 local terms energy: -198.814235 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -61.768 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -510.927409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.927409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927409 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.516 local terms energy: -181.796780 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -487.383464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383464 (E_RNA) where: Base-Base interactions energy: -302.702 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.323 local terms energy: -184.358602 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -436.563572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.563572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.563572 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -110.959 Base-Backbone interact. energy: -1.468 local terms energy: -172.185984 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -459.140622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.140622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140622 (E_RNA) where: Base-Base interactions energy: -286.305 where: short stacking energy: -121.196 Base-Backbone interact. energy: 2.788 local terms energy: -175.623560 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -327.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.163339 (E_RNA) where: Base-Base interactions energy: -188.394 where: short stacking energy: -81.739 Base-Backbone interact. energy: -0.925 local terms energy: -137.843832 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -164.219695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.219695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.219695 (E_RNA) where: Base-Base interactions energy: -58.099 where: short stacking energy: -38.810 Base-Backbone interact. energy: -0.274 local terms energy: -105.847013 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: 1.415 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: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -161.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.059750 (E_RNA) where: Base-Base interactions energy: -51.865 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.248 local terms energy: -108.946752 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -162.302581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.302581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.302581 (E_RNA) where: Base-Base interactions energy: -59.119 where: short stacking energy: -31.425 Base-Backbone interact. energy: 1.529 local terms energy: -104.712750 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -14.969 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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -601.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768413 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -173.570 Base-Backbone interact. energy: 1.111 local terms energy: -209.473476 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -65.338 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -535.531427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531427 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.443 local terms energy: -185.020710 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -523.685057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.685057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.685057 (E_RNA) where: Base-Base interactions energy: -352.041 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.034 local terms energy: -171.609411 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -490.482172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.482172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482172 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -144.574 Base-Backbone interact. energy: -1.430 local terms energy: -178.692767 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -461.385294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.385294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385294 (E_RNA) where: Base-Base interactions energy: -302.293 where: short stacking energy: -136.080 Base-Backbone interact. energy: 1.344 local terms energy: -160.436328 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.554 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: 344 Temperature: 1.150000 Total energy: -435.380473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.380473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.380473 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -113.272 Base-Backbone interact. energy: -1.162 local terms energy: -149.695046 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -330.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.443997 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.501 local terms energy: -137.678462 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -13.899 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -178.990474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.990474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990474 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -63.223 Base-Backbone interact. energy: 0.977 local terms energy: -113.531804 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -11.953 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.004801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004801 (E_RNA) where: Base-Base interactions energy: -98.860 where: short stacking energy: -55.375 Base-Backbone interact. energy: 0.949 local terms energy: -112.093547 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -143.267440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.267440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.267440 (E_RNA) where: Base-Base interactions energy: -37.754 where: short stacking energy: -34.393 Base-Backbone interact. energy: -0.393 local terms energy: -105.120859 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: 12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.409538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409538 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -177.066 Base-Backbone interact. energy: -0.161 local terms energy: -215.214415 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -540.632821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.632821 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.019 local terms energy: -178.123767 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -41.909 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -521.743836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.743836 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -150.231 Base-Backbone interact. energy: -1.397 local terms energy: -175.287653 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -47.265 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -485.112743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112743 (E_RNA) where: Base-Base interactions energy: -315.432 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.201 local terms energy: -169.479793 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -454.469554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.469554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469554 (E_RNA) where: Base-Base interactions energy: -287.667 where: short stacking energy: -130.135 Base-Backbone interact. energy: -1.029 local terms energy: -165.773443 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -386.121554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.121554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121554 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -96.365 Base-Backbone interact. energy: -1.928 local terms energy: -134.279747 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -16.624 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -444.047561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.047561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.047561 (E_RNA) where: Base-Base interactions energy: -283.142 where: short stacking energy: -109.066 Base-Backbone interact. energy: -1.077 local terms energy: -159.828005 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -206.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135326 (E_RNA) where: Base-Base interactions energy: -81.037 where: short stacking energy: -45.050 Base-Backbone interact. energy: 0.140 local terms energy: -125.238002 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -166.498479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.498479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.498479 (E_RNA) where: Base-Base interactions energy: -55.317 where: short stacking energy: -42.608 Base-Backbone interact. energy: -0.326 local terms energy: -110.855318 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -4.860 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: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -154.850826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.850826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.850826 (E_RNA) where: Base-Base interactions energy: -58.095 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.438 local terms energy: -96.318477 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.781653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781653 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -177.548 Base-Backbone interact. energy: -0.334 local terms energy: -211.830928 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -520.192308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.192308 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.263 local terms energy: -177.133690 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -46.066 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: 346 Temperature: 1.000000 Total energy: -543.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287057 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.321 local terms energy: -180.210365 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -495.023466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.023466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.023466 (E_RNA) where: Base-Base interactions energy: -314.117 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.306 local terms energy: -180.600902 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.624 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -407.844268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.844268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.844268 (E_RNA) where: Base-Base interactions energy: -247.139 where: short stacking energy: -114.657 Base-Backbone interact. energy: -1.409 local terms energy: -159.296232 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -37.097 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -431.912603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912603 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -126.166 Base-Backbone interact. energy: 0.798 local terms energy: -161.085146 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -386.425427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.425427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.425427 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -102.435 Base-Backbone interact. energy: 0.049 local terms energy: -140.214101 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -219.938024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.938024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.938024 (E_RNA) where: Base-Base interactions energy: -99.283 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.984 local terms energy: -119.670865 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -168.720211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.720211 (E_RNA) where: Base-Base interactions energy: -46.312 where: short stacking energy: -39.120 Base-Backbone interact. energy: -0.852 local terms energy: -121.556482 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -176.322653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.322653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.322653 (E_RNA) where: Base-Base interactions energy: -86.875 where: short stacking energy: -51.873 Base-Backbone interact. energy: 4.107 local terms energy: -93.554610 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: 13.026 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -588.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439625 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -168.019 Base-Backbone interact. energy: 0.067 local terms energy: -210.965489 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -62.467 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: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -542.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410209 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.280 local terms energy: -176.046509 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -39.307 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: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -511.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380241 (E_RNA) where: Base-Base interactions energy: -336.340 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.250 local terms energy: -174.790248 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -463.204849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204849 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -133.509 Base-Backbone interact. energy: -0.169 local terms energy: -158.866204 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -36.949 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -408.548658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.548658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.548658 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -124.480 Base-Backbone interact. energy: -1.490 local terms energy: -153.039660 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -409.711337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.711337 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.598 local terms energy: -146.400406 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.196 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -415.401632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.401632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.401632 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.475 local terms energy: -149.166043 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -29.134 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -254.004698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.004698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.004698 (E_RNA) where: Base-Base interactions energy: -134.538 where: short stacking energy: -61.560 Base-Backbone interact. energy: 2.288 local terms energy: -121.754905 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -187.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060564 (E_RNA) where: Base-Base interactions energy: -97.763 where: short stacking energy: -53.863 Base-Backbone interact. energy: 0.582 local terms energy: -89.879546 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -171.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.238738 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -39.617 Base-Backbone interact. energy: -0.568 local terms energy: -97.101359 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: 8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -592.526271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526271 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -166.264 Base-Backbone interact. energy: 1.378 local terms energy: -206.676805 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -28.268 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -555.569312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569312 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.285 local terms energy: -188.193685 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -487.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.288858 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.778 local terms energy: -178.056389 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -495.658112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658112 (E_RNA) where: Base-Base interactions energy: -327.597 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.553 local terms energy: -167.508026 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -442.534180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.534180 (E_RNA) where: Base-Base interactions energy: -276.144 where: short stacking energy: -127.668 Base-Backbone interact. energy: -1.188 local terms energy: -165.202123 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.515 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -399.307666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.307666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.307666 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -106.363 Base-Backbone interact. energy: 0.045 local terms energy: -151.177906 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -431.452427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.452427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.452427 (E_RNA) where: Base-Base interactions energy: -282.570 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.002 local terms energy: -148.880243 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -221.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352536 (E_RNA) where: Base-Base interactions energy: -89.820 where: short stacking energy: -49.531 Base-Backbone interact. energy: -3.559 local terms energy: -127.973425 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -162.959604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.959604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.959604 (E_RNA) where: Base-Base interactions energy: -63.486 where: short stacking energy: -45.694 Base-Backbone interact. energy: 5.034 local terms energy: -104.507167 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -148.557698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.557698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.557698 (E_RNA) where: Base-Base interactions energy: -59.652 where: short stacking energy: -39.964 Base-Backbone interact. energy: -0.231 local terms energy: -88.674401 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: 4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -593.146692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.146692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.146692 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.377 local terms energy: -204.597283 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -26.120 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: 349 Temperature: 0.950000 Total energy: -549.756381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756381 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -145.369 Base-Backbone interact. energy: -1.474 local terms energy: -178.460911 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -44.770 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -498.434738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.434738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.434738 (E_RNA) where: Base-Base interactions energy: -324.301 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.496 local terms energy: -173.638015 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -508.636740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636740 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -138.463 Base-Backbone interact. energy: 0.021 local terms energy: -167.072928 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -429.887870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.887870 (E_RNA) where: Base-Base interactions energy: -273.020 where: short stacking energy: -114.021 Base-Backbone interact. energy: -1.024 local terms energy: -155.843280 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -416.335760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.335760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.335760 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.961 local terms energy: -156.057788 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -382.084632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.084632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.084632 (E_RNA) where: Base-Base interactions energy: -229.578 where: short stacking energy: -96.694 Base-Backbone interact. energy: -0.403 local terms energy: -152.103027 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -26.185 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -175.819118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819118 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -45.111 Base-Backbone interact. energy: 1.653 local terms energy: -133.261014 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -152.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.671467 (E_RNA) where: Base-Base interactions energy: -55.172 where: short stacking energy: -36.773 Base-Backbone interact. energy: 0.238 local terms energy: -97.737590 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: 7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -169.589409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.589409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.589409 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -37.737 Base-Backbone interact. energy: 1.332 local terms energy: -105.878589 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -17.790 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -595.936356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936356 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -179.604 Base-Backbone interact. energy: -0.015 local terms energy: -209.850945 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -541.142911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142911 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.216 local terms energy: -184.316564 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -527.698644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698644 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.317 local terms energy: -185.147690 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -480.228254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.228254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.228254 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -146.810 Base-Backbone interact. energy: -0.865 local terms energy: -169.291338 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -429.480587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.480587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.480587 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -118.331 Base-Backbone interact. energy: -1.091 local terms energy: -154.819484 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -29.169 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -431.202101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.202101 (E_RNA) where: Base-Base interactions energy: -283.750 where: short stacking energy: -123.289 Base-Backbone interact. energy: 1.945 local terms energy: -149.396559 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -353.336305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.336305 (E_RNA) where: Base-Base interactions energy: -207.573 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.310 local terms energy: -145.453527 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -21.357 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -213.909368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.909368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909368 (E_RNA) where: Base-Base interactions energy: -104.055 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.863 local terms energy: -108.990886 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -157.708167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.708167 (E_RNA) where: Base-Base interactions energy: -52.811 where: short stacking energy: -48.858 Base-Backbone interact. energy: -1.370 local terms energy: -103.526527 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: 8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -160.749684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.749684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.749684 (E_RNA) where: Base-Base interactions energy: -55.800 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.850 local terms energy: -104.099380 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: 8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.517268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.517268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.517268 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.104 local terms energy: -215.750196 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -65.081 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -534.841485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.841485 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.041 local terms energy: -173.720832 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -538.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699469 (E_RNA) where: Base-Base interactions energy: -351.412 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.786 local terms energy: -186.501440 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -489.380250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380250 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -133.220 Base-Backbone interact. energy: -0.517 local terms energy: -168.885257 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -445.643790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.643790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643790 (E_RNA) where: Base-Base interactions energy: -281.145 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.347 local terms energy: -164.151059 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -449.027622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.027622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.027622 (E_RNA) where: Base-Base interactions energy: -288.078 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.091 local terms energy: -160.858828 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -337.956622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.956622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.956622 (E_RNA) where: Base-Base interactions energy: -204.582 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.007 local terms energy: -133.367526 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -171.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.741998 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -49.209 Base-Backbone interact. energy: 1.035 local terms energy: -110.804957 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -9.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -164.588030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.588030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.588030 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -22.622 Base-Backbone interact. energy: 1.620 local terms energy: -117.245997 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: 11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -169.413464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.413464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.413464 (E_RNA) where: Base-Base interactions energy: -54.368 where: short stacking energy: -51.767 Base-Backbone interact. energy: -1.525 local terms energy: -113.519993 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821690 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.631 local terms energy: -209.756264 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -63.034 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -546.029778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029778 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.449 local terms energy: -181.426151 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -501.224093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.224093 (E_RNA) where: Base-Base interactions energy: -313.879 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.084 local terms energy: -187.261236 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -514.923906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.923906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.923906 (E_RNA) where: Base-Base interactions energy: -352.395 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.383 local terms energy: -162.146279 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -440.388446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.388446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.388446 (E_RNA) where: Base-Base interactions energy: -274.976 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.272 local terms energy: -165.140455 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -441.329663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.329663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.329663 (E_RNA) where: Base-Base interactions energy: -287.809 where: short stacking energy: -118.838 Base-Backbone interact. energy: -1.428 local terms energy: -152.092716 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -313.660981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.660981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.660981 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.985 local terms energy: -124.768084 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -10.597 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -167.407264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.407264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.407264 (E_RNA) where: Base-Base interactions energy: -57.778 where: short stacking energy: -30.227 Base-Backbone interact. energy: -1.547 local terms energy: -108.082734 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.534 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: 352 Temperature: 1.300000 Total energy: -182.798496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.798496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.798496 (E_RNA) where: Base-Base interactions energy: -57.829 where: short stacking energy: -46.637 Base-Backbone interact. energy: 0.946 local terms energy: -125.915828 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -158.842183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.842183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.842183 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.417 local terms energy: -111.900193 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -601.803793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803793 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -177.744 Base-Backbone interact. energy: -1.640 local terms energy: -206.114269 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -61.302 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -536.205192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.205192 (E_RNA) where: Base-Base interactions energy: -346.858 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.130 local terms energy: -189.216489 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.946 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -492.720844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.720844 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -144.252 Base-Backbone interact. energy: 0.002 local terms energy: -172.831044 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -512.770125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.770125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770125 (E_RNA) where: Base-Base interactions energy: -334.119 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.184 local terms energy: -178.467568 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -45.540 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -467.562645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562645 (E_RNA) where: Base-Base interactions energy: -301.717 where: short stacking energy: -133.652 Base-Backbone interact. energy: -1.351 local terms energy: -164.495002 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -438.470444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.470444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.470444 (E_RNA) where: Base-Base interactions energy: -282.250 where: short stacking energy: -117.309 Base-Backbone interact. energy: 0.002 local terms energy: -156.222740 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -262.166487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.166487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.166487 (E_RNA) where: Base-Base interactions energy: -142.725 where: short stacking energy: -53.780 Base-Backbone interact. energy: -1.662 local terms energy: -117.779688 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -181.030575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.030575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.030575 (E_RNA) where: Base-Base interactions energy: -64.873 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.654 local terms energy: -115.504089 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -167.703593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.703593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.703593 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -51.296 Base-Backbone interact. energy: -1.721 local terms energy: -99.668543 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -157.216546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.216546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216546 (E_RNA) where: Base-Base interactions energy: -51.391 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.952 local terms energy: -104.874045 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 8.917 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: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127350 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -179.657 Base-Backbone interact. energy: -0.009 local terms energy: -200.943956 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -65.869 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -548.538276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.538276 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -141.682 Base-Backbone interact. energy: 0.608 local terms energy: -182.261532 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -528.635115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.635115 (E_RNA) where: Base-Base interactions energy: -346.413 where: short stacking energy: -142.054 Base-Backbone interact. energy: -1.416 local terms energy: -180.806772 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -484.333814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333814 (E_RNA) where: Base-Base interactions energy: -308.845 where: short stacking energy: -132.671 Base-Backbone interact. energy: 0.158 local terms energy: -175.646795 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -41.495 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -456.339168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.339168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.339168 (E_RNA) where: Base-Base interactions energy: -301.987 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.258 local terms energy: -154.094529 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -443.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.478735 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -122.587 Base-Backbone interact. energy: 1.900 local terms energy: -166.999161 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -294.225827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.225827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.225827 (E_RNA) where: Base-Base interactions energy: -165.365 where: short stacking energy: -85.553 Base-Backbone interact. energy: -0.461 local terms energy: -128.399724 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -190.202134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.202134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.202134 (E_RNA) where: Base-Base interactions energy: -59.214 where: short stacking energy: -46.023 Base-Backbone interact. energy: -1.246 local terms energy: -129.741941 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -18.129 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -163.221095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.221095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.221095 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -37.466 Base-Backbone interact. energy: -0.811 local terms energy: -105.566405 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: 5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -139.601162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.601162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.601162 (E_RNA) where: Base-Base interactions energy: -28.827 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.812 local terms energy: -109.961895 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: 9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -597.787680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787680 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.752 local terms energy: -209.875118 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -554.188717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.188717 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.030 local terms energy: -180.186647 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -532.979660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979660 (E_RNA) where: Base-Base interactions energy: -347.843 where: short stacking energy: -158.018 Base-Backbone interact. energy: 1.150 local terms energy: -186.285831 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -56.250 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: 355 Temperature: 1.050000 Total energy: -475.916963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.916963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.916963 (E_RNA) where: Base-Base interactions energy: -309.399 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.319 local terms energy: -166.198624 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -474.636373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.636373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.636373 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.074 local terms energy: -170.994238 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -48.782 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -437.654570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654570 (E_RNA) where: Base-Base interactions energy: -276.261 where: short stacking energy: -114.852 Base-Backbone interact. energy: -1.905 local terms energy: -159.488836 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -270.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.578890 (E_RNA) where: Base-Base interactions energy: -133.351 where: short stacking energy: -69.914 Base-Backbone interact. energy: 0.342 local terms energy: -137.569196 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -165.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.709348 (E_RNA) where: Base-Base interactions energy: -52.816 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.541 local terms energy: -112.351959 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -1.762 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -165.062601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.062601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.062601 (E_RNA) where: Base-Base interactions energy: -58.867 where: short stacking energy: -47.001 Base-Backbone interact. energy: 2.584 local terms energy: -108.779625 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -3.986 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: 355 Temperature: 1.350000 Total energy: -158.670853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.670853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.670853 (E_RNA) where: Base-Base interactions energy: -37.363 where: short stacking energy: -34.769 Base-Backbone interact. energy: -1.300 local terms energy: -120.008117 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: 0.065 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -601.374195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374195 (E_RNA) where: Base-Base interactions energy: -386.294 where: short stacking energy: -183.556 Base-Backbone interact. energy: -0.584 local terms energy: -214.496135 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -552.607823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.607823 (E_RNA) where: Base-Base interactions energy: -366.466 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.569 local terms energy: -185.572873 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -46.620 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: 356 Temperature: 1.000000 Total energy: -536.863555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863555 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -151.257 Base-Backbone interact. energy: -1.389 local terms energy: -180.098116 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -468.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885152 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.400 local terms energy: -165.883232 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -39.899 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -430.360064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360064 (E_RNA) where: Base-Base interactions energy: -280.254 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.376 local terms energy: -149.729797 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -446.029902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.029902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.029902 (E_RNA) where: Base-Base interactions energy: -304.623 where: short stacking energy: -119.405 Base-Backbone interact. energy: 0.160 local terms energy: -141.567100 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -15.661 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -275.035695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.035695 (E_RNA) where: Base-Base interactions energy: -134.657 where: short stacking energy: -71.678 Base-Backbone interact. energy: 0.445 local terms energy: -140.823954 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -13.920 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -174.136445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.136445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.136445 (E_RNA) where: Base-Base interactions energy: -54.438 where: short stacking energy: -44.664 Base-Backbone interact. energy: -1.044 local terms energy: -118.654363 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -161.754427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.754427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.754427 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.927 local terms energy: -97.913394 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: 4.715 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -159.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.810930 (E_RNA) where: Base-Base interactions energy: -40.419 where: short stacking energy: -40.419 Base-Backbone interact. energy: -1.050 local terms energy: -118.342376 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -25.192 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -591.760672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760672 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.354 local terms energy: -211.736368 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -61.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -537.345588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345588 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -140.442 Base-Backbone interact. energy: -1.441 local terms energy: -190.892184 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -525.939037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.939037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939037 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -132.143 Base-Backbone interact. energy: -2.075 local terms energy: -176.175714 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -462.039438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.039438 (E_RNA) where: Base-Base interactions energy: -290.152 where: short stacking energy: -141.192 Base-Backbone interact. energy: -1.978 local terms energy: -169.908798 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -452.201042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.201042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.201042 (E_RNA) where: Base-Base interactions energy: -293.174 where: short stacking energy: -127.250 Base-Backbone interact. energy: -0.467 local terms energy: -158.559667 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -415.831185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.831185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.831185 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -107.907 Base-Backbone interact. energy: 0.183 local terms energy: -159.561275 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -38.267 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -270.846841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.846841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.846841 (E_RNA) where: Base-Base interactions energy: -133.544 where: short stacking energy: -70.828 Base-Backbone interact. energy: 2.245 local terms energy: -139.547317 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -7.692 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -172.056555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.056555 (E_RNA) where: Base-Base interactions energy: -59.046 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.728 local terms energy: -112.282311 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: 3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -168.935433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.935433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.935433 (E_RNA) where: Base-Base interactions energy: -54.204 where: short stacking energy: -51.263 Base-Backbone interact. energy: 1.870 local terms energy: -116.601088 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: 6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -149.461890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.461890 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -27.978 Base-Backbone interact. energy: -0.671 local terms energy: -109.342824 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -592.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802371 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.582 local terms energy: -204.686762 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -65.905 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: 358 Temperature: 0.950000 Total energy: -541.524763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524763 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.526 local terms energy: -179.780319 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -531.244140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244140 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -142.401 Base-Backbone interact. energy: -0.017 local terms energy: -181.690311 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -42.414 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -441.395688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.395688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.395688 (E_RNA) where: Base-Base interactions energy: -271.741 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.227 local terms energy: -169.427373 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -447.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.538705 (E_RNA) where: Base-Base interactions energy: -283.177 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.510 local terms energy: -163.851460 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -430.949203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.949203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.949203 (E_RNA) where: Base-Base interactions energy: -269.816 where: short stacking energy: -122.001 Base-Backbone interact. energy: 7.477 local terms energy: -168.610113 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -40.039 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -215.564853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.564853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.564853 (E_RNA) where: Base-Base interactions energy: -79.546 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.366 local terms energy: -135.652195 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -264.136242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.136242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.136242 (E_RNA) where: Base-Base interactions energy: -129.949 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.475 local terms energy: -133.712402 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -154.693359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.693359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.693359 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -34.951 Base-Backbone interact. energy: 1.952 local terms energy: -104.524793 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -185.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.253347 (E_RNA) where: Base-Base interactions energy: -85.188 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.970 local terms energy: -99.095982 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -4.418 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -592.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754051 (E_RNA) where: Base-Base interactions energy: -380.925 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.605 local terms energy: -211.223083 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -557.729768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.729768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729768 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.037 local terms energy: -189.478536 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.895 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: 359 Temperature: 1.000000 Total energy: -522.108769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108769 (E_RNA) where: Base-Base interactions energy: -334.160 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.031 local terms energy: -187.917180 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -45.521 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -446.848066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848066 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -120.081 Base-Backbone interact. energy: 0.378 local terms energy: -169.025918 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -457.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.772873 (E_RNA) where: Base-Base interactions energy: -294.637 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.588 local terms energy: -162.547738 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -41.080 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -427.287727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.287727 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -109.840 Base-Backbone interact. energy: 0.304 local terms energy: -161.559715 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -205.679163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.679163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.679163 (E_RNA) where: Base-Base interactions energy: -79.696 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.341 local terms energy: -125.642192 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.878 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -276.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.255185 (E_RNA) where: Base-Base interactions energy: -156.614 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.590 local terms energy: -119.051175 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -150.989359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.989359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.989359 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -41.456 Base-Backbone interact. energy: -1.263 local terms energy: -101.678867 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: 3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -211.995316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.995316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995316 (E_RNA) where: Base-Base interactions energy: -86.071 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.863 local terms energy: -125.061308 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -596.823519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823519 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.305 local terms energy: -206.830207 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -62.832 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -556.993968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993968 (E_RNA) where: Base-Base interactions energy: -376.681 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.409 local terms energy: -179.903812 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.326 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: 360 Temperature: 1.000000 Total energy: -536.409180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409180 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.196 local terms energy: -180.640257 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -478.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.940555 (E_RNA) where: Base-Base interactions energy: -300.815 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.231 local terms energy: -177.894812 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -34.127 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -437.437373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.437373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437373 (E_RNA) where: Base-Base interactions energy: -282.976 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.123 local terms energy: -154.337820 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -468.968935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.968935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968935 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.952 local terms energy: -170.970805 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -282.376286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.376286 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -67.558 Base-Backbone interact. energy: 0.775 local terms energy: -138.305009 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -171.406110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.406110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.406110 (E_RNA) where: Base-Base interactions energy: -68.500 where: short stacking energy: -44.704 Base-Backbone interact. energy: 0.489 local terms energy: -103.394850 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -22.173 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -154.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.116378 (E_RNA) where: Base-Base interactions energy: -54.029 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.545 local terms energy: -99.542952 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -160.060706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.060706 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -39.340 Base-Backbone interact. energy: 2.689 local terms energy: -116.283037 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: 2.306 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: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -593.499696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499696 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -178.875 Base-Backbone interact. energy: -0.269 local terms energy: -209.490042 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -61.666 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: 361 Temperature: 0.950000 Total energy: -545.596637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596637 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -149.055 Base-Backbone interact. energy: 1.061 local terms energy: -186.533957 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -42.499 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -533.743232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743232 (E_RNA) where: Base-Base interactions energy: -343.127 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.832 local terms energy: -189.784349 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -478.031439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.031439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.031439 (E_RNA) where: Base-Base interactions energy: -301.702 where: short stacking energy: -123.220 Base-Backbone interact. energy: 0.493 local terms energy: -176.822636 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -445.570779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.570779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.570779 (E_RNA) where: Base-Base interactions energy: -275.168 where: short stacking energy: -122.106 Base-Backbone interact. energy: 0.122 local terms energy: -170.525279 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -423.043060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.043060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043060 (E_RNA) where: Base-Base interactions energy: -268.906 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.420 local terms energy: -153.716951 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -270.934262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.934262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.934262 (E_RNA) where: Base-Base interactions energy: -135.689 where: short stacking energy: -68.138 Base-Backbone interact. energy: 1.383 local terms energy: -136.629185 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -166.067548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.067548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.067548 (E_RNA) where: Base-Base interactions energy: -70.139 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.854 local terms energy: -95.074781 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -2.658 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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -166.142314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.142314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.142314 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -53.331 Base-Backbone interact. energy: 1.902 local terms energy: -105.509949 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -154.848441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.848441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.848441 (E_RNA) where: Base-Base interactions energy: -52.360 where: short stacking energy: -49.552 Base-Backbone interact. energy: -1.573 local terms energy: -100.914960 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -19.731 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.273423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273423 (E_RNA) where: Base-Base interactions energy: -395.992 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.072 local terms energy: -199.209419 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -29.709 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -520.120313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.120313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.120313 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.033 local terms energy: -187.645707 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -42.051 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: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -530.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783961 (E_RNA) where: Base-Base interactions energy: -356.489 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.220 local terms energy: -174.075110 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -479.464274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464274 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.231 local terms energy: -176.747626 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -44.872 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -454.259787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.259787 (E_RNA) where: Base-Base interactions energy: -298.178 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.532 local terms energy: -155.550137 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.091 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -449.323634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.323634 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -116.436 Base-Backbone interact. energy: -0.289 local terms energy: -156.941805 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -270.199352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.199352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.199352 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -68.261 Base-Backbone interact. energy: -1.057 local terms energy: -123.952348 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -225.751236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.751236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.751236 (E_RNA) where: Base-Base interactions energy: -107.146 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.683 local terms energy: -117.921849 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -16.134 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -165.198012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.198012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.198012 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.468 local terms energy: -106.255982 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: 6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -153.617111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.617111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.617111 (E_RNA) where: Base-Base interactions energy: -46.627 where: short stacking energy: -41.643 Base-Backbone interact. energy: -0.388 local terms energy: -106.602554 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: 8.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -598.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320556 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.685 local terms energy: -195.802784 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -542.247461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.247461 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -152.542 Base-Backbone interact. energy: 0.195 local terms energy: -187.579070 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -535.303056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303056 (E_RNA) where: Base-Base interactions energy: -348.651 where: short stacking energy: -145.782 Base-Backbone interact. energy: 0.302 local terms energy: -186.953309 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -478.455854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.455854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.455854 (E_RNA) where: Base-Base interactions energy: -305.327 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.375 local terms energy: -172.754244 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.712 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: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -460.440296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.440296 (E_RNA) where: Base-Base interactions energy: -305.599 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.589 local terms energy: -154.252845 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -439.532733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.532733 (E_RNA) where: Base-Base interactions energy: -275.598 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.098 local terms energy: -163.836511 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -265.715268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.715268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.715268 (E_RNA) where: Base-Base interactions energy: -150.026 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.687 local terms energy: -115.001999 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -2.101 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: 363 Temperature: 1.250000 Total energy: -169.571406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.571406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.571406 (E_RNA) where: Base-Base interactions energy: -49.807 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.134 local terms energy: -119.630045 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: 3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -159.215978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.215978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.215978 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -47.302 Base-Backbone interact. energy: 1.364 local terms energy: -102.722704 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -157.584566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.584566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.584566 (E_RNA) where: Base-Base interactions energy: -56.062 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.319 local terms energy: -101.203455 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -564.510503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510503 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.354 local terms energy: -190.488941 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -596.411952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411952 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.055 local terms energy: -213.162758 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -535.306027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306027 (E_RNA) where: Base-Base interactions energy: -351.417 where: short stacking energy: -148.686 Base-Backbone interact. energy: -1.538 local terms energy: -182.351192 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -468.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393880 (E_RNA) where: Base-Base interactions energy: -296.065 where: short stacking energy: -125.222 Base-Backbone interact. energy: 0.437 local terms energy: -172.765276 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -20.403 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -450.695367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.695367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.695367 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.527 local terms energy: -157.617115 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -29.840 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -454.631081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631081 (E_RNA) where: Base-Base interactions energy: -312.598 where: short stacking energy: -129.891 Base-Backbone interact. energy: -1.933 local terms energy: -140.100736 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -29.454 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -261.339845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.339845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.339845 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -63.277 Base-Backbone interact. energy: -1.198 local terms energy: -117.842886 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -169.683692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.683692 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -41.886 Base-Backbone interact. energy: -0.454 local terms energy: -115.533903 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: 1.349 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -166.125863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.125863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.125863 (E_RNA) where: Base-Base interactions energy: -66.728 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.552 local terms energy: -98.846101 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: 6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -154.553496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553496 (E_RNA) where: Base-Base interactions energy: -53.299 where: short stacking energy: -39.170 Base-Backbone interact. energy: 2.510 local terms energy: -103.764373 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -559.352302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352302 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.106 local terms energy: -188.279149 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -546.637306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637306 (E_RNA) where: Base-Base interactions energy: -356.781 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.365 local terms energy: -189.491106 where: bonds (distance) C4'-P energy: -33.665 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -589.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099380 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.027 local terms energy: -203.951500 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -470.417504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.417504 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -127.165 Base-Backbone interact. energy: 0.242 local terms energy: -176.392677 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -446.659510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.659510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.659510 (E_RNA) where: Base-Base interactions energy: -294.744 where: short stacking energy: -125.564 Base-Backbone interact. energy: 0.097 local terms energy: -152.012723 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -456.499440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499440 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -131.915 Base-Backbone interact. energy: -1.060 local terms energy: -142.504552 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -31.421 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -291.517271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.517271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517271 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.720 local terms energy: -140.201591 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -186.282680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.282680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.282680 (E_RNA) where: Base-Base interactions energy: -56.413 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.147 local terms energy: -129.722451 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.614 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -166.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.888499 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.754 local terms energy: -106.579522 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: 12.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -158.308052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308052 (E_RNA) where: Base-Base interactions energy: -48.282 where: short stacking energy: -40.856 Base-Backbone interact. energy: -1.055 local terms energy: -108.970697 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: 4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -550.850568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850568 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -167.025 Base-Backbone interact. energy: -1.771 local terms energy: -180.032131 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -46.617 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: 366 Temperature: 0.950000 Total energy: -554.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255325 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -145.240 Base-Backbone interact. energy: -1.293 local terms energy: -191.772555 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.273 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -569.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732429 (E_RNA) where: Base-Base interactions energy: -369.547 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.176 local terms energy: -200.009115 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -481.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914001 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -132.321 Base-Backbone interact. energy: 0.647 local terms energy: -186.438995 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -20.616 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -475.596841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.596841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.596841 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.779 local terms energy: -161.409754 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -40.266 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -449.392326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.392326 (E_RNA) where: Base-Base interactions energy: -295.708 where: short stacking energy: -120.017 Base-Backbone interact. energy: 0.333 local terms energy: -154.017051 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -273.171362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.171362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.171362 (E_RNA) where: Base-Base interactions energy: -138.408 where: short stacking energy: -70.157 Base-Backbone interact. energy: 0.118 local terms energy: -134.881905 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -10.365 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -176.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.709033 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -49.846 Base-Backbone interact. energy: -1.084 local terms energy: -125.062343 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -161.230367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.230367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.230367 (E_RNA) where: Base-Base interactions energy: -54.473 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.572 local terms energy: -106.185899 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: 7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -153.522699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.522699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.522699 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -43.787 Base-Backbone interact. energy: 1.663 local terms energy: -102.547953 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: 5.187 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -538.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.162534 (E_RNA) where: Base-Base interactions energy: -345.980 where: short stacking energy: -137.420 Base-Backbone interact. energy: -1.555 local terms energy: -190.627462 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -573.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750112 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.764 local terms energy: -211.662583 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -61.693 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -531.227597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.227597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227597 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.686 local terms energy: -177.162377 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -467.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.539098 (E_RNA) where: Base-Base interactions energy: -296.133 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.030 local terms energy: -171.375358 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -37.309 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -464.360184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.360184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360184 (E_RNA) where: Base-Base interactions energy: -304.303 where: short stacking energy: -121.569 Base-Backbone interact. energy: -2.391 local terms energy: -157.666545 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -298.638857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.638857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.638857 (E_RNA) where: Base-Base interactions energy: -182.627 where: short stacking energy: -75.595 Base-Backbone interact. energy: 0.339 local terms energy: -116.350300 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -409.317110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317110 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -106.135 Base-Backbone interact. energy: -0.670 local terms energy: -144.697815 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -181.424377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.424377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424377 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.757 local terms energy: -112.308426 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -167.378480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.378480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.378480 (E_RNA) where: Base-Base interactions energy: -49.102 where: short stacking energy: -40.064 Base-Backbone interact. energy: -2.114 local terms energy: -116.162157 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -176.534197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.534197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.534197 (E_RNA) where: Base-Base interactions energy: -84.143 where: short stacking energy: -42.620 Base-Backbone interact. energy: 2.204 local terms energy: -94.595442 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: 5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -598.538226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538226 (E_RNA) where: Base-Base interactions energy: -388.013 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.333 local terms energy: -210.191929 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -543.978457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978457 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -144.417 Base-Backbone interact. energy: -0.211 local terms energy: -188.113388 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -44.560 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: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -539.164004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.164004 (E_RNA) where: Base-Base interactions energy: -354.972 where: short stacking energy: -151.165 Base-Backbone interact. energy: 0.316 local terms energy: -184.507404 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -434.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.523172 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.131 local terms energy: -164.911245 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -411.781806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.781806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.781806 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.633 local terms energy: -151.902520 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -295.408174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.408174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408174 (E_RNA) where: Base-Base interactions energy: -158.929 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.496 local terms energy: -135.983240 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.971 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -416.405967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.405967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.405967 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -113.113 Base-Backbone interact. energy: -0.287 local terms energy: -157.444227 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -194.698883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.698883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.698883 (E_RNA) where: Base-Base interactions energy: -82.844 where: short stacking energy: -53.797 Base-Backbone interact. energy: 0.226 local terms energy: -112.081696 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.753 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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -160.490772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.490772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.490772 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.651 local terms energy: -110.619913 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: 8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -149.135422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.135422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135422 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -44.421 Base-Backbone interact. energy: -0.425 local terms energy: -95.272076 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.748827 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.291 local terms energy: -219.041560 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -544.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359128 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -143.446 Base-Backbone interact. energy: 1.283 local terms energy: -181.791295 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -529.358010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358010 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.694 local terms energy: -174.777693 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -482.202900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.202900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202900 (E_RNA) where: Base-Base interactions energy: -322.296 where: short stacking energy: -123.659 Base-Backbone interact. energy: -0.512 local terms energy: -159.395512 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -419.880601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.880601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.880601 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -112.537 Base-Backbone interact. energy: -1.181 local terms energy: -152.815598 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -30.532 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -437.006679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.006679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.006679 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -130.809 Base-Backbone interact. energy: 0.258 local terms energy: -158.026243 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -306.856925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.856925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.856925 (E_RNA) where: Base-Base interactions energy: -180.341 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.180 local terms energy: -126.335974 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -183.060147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.060147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060147 (E_RNA) where: Base-Base interactions energy: -66.495 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.493 local terms energy: -116.071856 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -180.548238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.548238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.548238 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -47.555 Base-Backbone interact. energy: 0.238 local terms energy: -117.078400 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -163.604997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.604997 (E_RNA) where: Base-Base interactions energy: -62.485 where: short stacking energy: -38.612 Base-Backbone interact. energy: 0.548 local terms energy: -101.667929 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.533049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533049 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.705 local terms energy: -213.441648 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -64.377 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -549.768982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.768982 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -154.862 Base-Backbone interact. energy: -1.489 local terms energy: -185.532255 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -18.187 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -511.521933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.521933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521933 (E_RNA) where: Base-Base interactions energy: -333.763 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.556 local terms energy: -177.202523 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -29.489 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -495.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.020522 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.081 local terms energy: -172.905704 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -450.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209614 (E_RNA) where: Base-Base interactions energy: -290.854 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.565 local terms energy: -158.790999 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -402.838821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.838821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.838821 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -107.369 Base-Backbone interact. energy: 0.925 local terms energy: -156.578653 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -284.258736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258736 (E_RNA) where: Base-Base interactions energy: -150.018 where: short stacking energy: -83.471 Base-Backbone interact. energy: 2.532 local terms energy: -136.773256 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -200.721959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.721959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.721959 (E_RNA) where: Base-Base interactions energy: -92.044 where: short stacking energy: -55.930 Base-Backbone interact. energy: 0.589 local terms energy: -109.266745 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -180.317497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.317497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.317497 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.323 local terms energy: -108.776172 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -149.268783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.268783 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -37.064 Base-Backbone interact. energy: 0.127 local terms energy: -104.869467 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: 4.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -595.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759877 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.716 local terms energy: -214.651485 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -552.085075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085075 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.537 local terms energy: -181.356195 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -495.441275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.441275 (E_RNA) where: Base-Base interactions energy: -328.684 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.283 local terms energy: -166.474366 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -510.153452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153452 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.067 local terms energy: -165.613817 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -41.108 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -435.455385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.455385 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.317 local terms energy: -178.700764 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -368.572978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.572978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.572978 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.460 local terms energy: -149.084923 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -288.588908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.588908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.588908 (E_RNA) where: Base-Base interactions energy: -149.333 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.345 local terms energy: -138.910680 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -191.225196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.225196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.225196 (E_RNA) where: Base-Base interactions energy: -75.333 where: short stacking energy: -72.234 Base-Backbone interact. energy: -0.701 local terms energy: -115.190815 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.037 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: 371 Temperature: 1.300000 Total energy: -165.241519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.241519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.241519 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -43.362 Base-Backbone interact. energy: -1.100 local terms energy: -99.282213 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -1.990 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -154.792439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.792439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.792439 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.477 local terms energy: -114.558791 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.917056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917056 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -178.572 Base-Backbone interact. energy: -0.081 local terms energy: -211.138190 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -63.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -536.529188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529188 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.550 local terms energy: -187.527601 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -525.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571611 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.438 local terms energy: -177.758546 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -477.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.827908 (E_RNA) where: Base-Base interactions energy: -312.446 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.334 local terms energy: -165.048662 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -450.859823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.859823 (E_RNA) where: Base-Base interactions energy: -289.604 where: short stacking energy: -122.590 Base-Backbone interact. energy: -0.784 local terms energy: -160.472321 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -38.913 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -374.196532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.196532 (E_RNA) where: Base-Base interactions energy: -229.184 where: short stacking energy: -114.080 Base-Backbone interact. energy: 1.347 local terms energy: -146.359369 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -331.890640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890640 (E_RNA) where: Base-Base interactions energy: -197.938 where: short stacking energy: -83.606 Base-Backbone interact. energy: 0.140 local terms energy: -134.092894 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -175.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543967 (E_RNA) where: Base-Base interactions energy: -57.827 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.400 local terms energy: -117.316422 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -174.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.399291 (E_RNA) where: Base-Base interactions energy: -62.562 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.510 local terms energy: -111.327364 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -156.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.755828 (E_RNA) where: Base-Base interactions energy: -54.242 where: short stacking energy: -40.258 Base-Backbone interact. energy: -1.375 local terms energy: -101.139632 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: 10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -595.380184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.380184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380184 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.017 local terms energy: -219.837140 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -63.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -546.495665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.495665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495665 (E_RNA) where: Base-Base interactions energy: -365.969 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.164 local terms energy: -180.362075 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -519.371423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.371423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371423 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -145.600 Base-Backbone interact. energy: -1.892 local terms energy: -162.036441 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.859 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -476.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491937 (E_RNA) where: Base-Base interactions energy: -307.593 where: short stacking energy: -144.517 Base-Backbone interact. energy: -0.122 local terms energy: -168.776233 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -438.830320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.830320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.830320 (E_RNA) where: Base-Base interactions energy: -282.231 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.508 local terms energy: -156.091943 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -357.756032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.756032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.756032 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -93.055 Base-Backbone interact. energy: -0.633 local terms energy: -140.676025 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -396.016255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.016255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016255 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -108.381 Base-Backbone interact. energy: 0.002 local terms energy: -155.379004 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -30.366 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -172.388007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.388007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.388007 (E_RNA) where: Base-Base interactions energy: -48.080 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.347 local terms energy: -123.961194 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.275 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -151.902165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.902165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.902165 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.436 local terms energy: -105.481388 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -165.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.379126 (E_RNA) where: Base-Base interactions energy: -59.709 where: short stacking energy: -47.419 Base-Backbone interact. energy: -1.848 local terms energy: -103.822607 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.787 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: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -593.988690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.988690 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.040 local terms energy: -199.837475 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -524.609308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.609308 (E_RNA) where: Base-Base interactions energy: -349.264 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.237 local terms energy: -175.108531 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -39.532 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: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -526.561583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561583 (E_RNA) where: Base-Base interactions energy: -338.431 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.264 local terms energy: -187.866398 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -459.530639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.530639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.530639 (E_RNA) where: Base-Base interactions energy: -287.505 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.036 local terms energy: -171.989796 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -41.013 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -455.492837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.492837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.492837 (E_RNA) where: Base-Base interactions energy: -297.089 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.055 local terms energy: -158.348815 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -298.158155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.158155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158155 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -80.466 Base-Backbone interact. energy: -1.348 local terms energy: -134.056390 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -380.285005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.285005 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.523 local terms energy: -142.317919 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -167.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.824606 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -53.522 Base-Backbone interact. energy: 1.014 local terms energy: -106.436546 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -173.507365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.507365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.507365 (E_RNA) where: Base-Base interactions energy: -84.525 where: short stacking energy: -65.159 Base-Backbone interact. energy: -0.312 local terms energy: -88.670251 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -11.868 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -156.508491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.508491 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -31.254 Base-Backbone interact. energy: -0.667 local terms energy: -110.131270 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -595.100867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100867 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.595 local terms energy: -207.001407 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -530.733515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.733515 (E_RNA) where: Base-Base interactions energy: -343.974 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.289 local terms energy: -186.471414 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -43.702 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -518.425822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.425822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.425822 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.128 local terms energy: -179.841416 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -449.730442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730442 (E_RNA) where: Base-Base interactions energy: -289.597 where: short stacking energy: -119.656 Base-Backbone interact. energy: -1.483 local terms energy: -158.649979 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -482.795070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.795070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.795070 (E_RNA) where: Base-Base interactions energy: -310.315 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.644 local terms energy: -171.836564 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -423.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970847 (E_RNA) where: Base-Base interactions energy: -260.893 where: short stacking energy: -123.599 Base-Backbone interact. energy: -1.828 local terms energy: -161.249172 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -279.232627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.232627 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.336 local terms energy: -141.032694 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -173.950755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.950755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.950755 (E_RNA) where: Base-Base interactions energy: -67.738 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.493 local terms energy: -105.719729 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -184.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027527 (E_RNA) where: Base-Base interactions energy: -79.514 where: short stacking energy: -41.825 Base-Backbone interact. energy: -0.466 local terms energy: -104.047644 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -162.908450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.908450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.908450 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -36.825 Base-Backbone interact. energy: -0.669 local terms energy: -119.250779 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.948 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -601.808161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.808161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808161 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.389 local terms energy: -205.251396 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -64.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -532.512549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.512549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.512549 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.236 local terms energy: -176.844612 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -42.019 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -483.595894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.595894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595894 (E_RNA) where: Base-Base interactions energy: -307.962 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.271 local terms energy: -175.363732 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -496.591163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.591163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.591163 (E_RNA) where: Base-Base interactions energy: -333.409 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.434 local terms energy: -162.747629 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -25.041 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -519.071104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.071104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071104 (E_RNA) where: Base-Base interactions energy: -341.782 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.784 local terms energy: -176.505030 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -424.822050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.822050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.822050 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.693 local terms energy: -160.000264 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -274.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375543 (E_RNA) where: Base-Base interactions energy: -147.168 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.208 local terms energy: -126.998987 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -175.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.230144 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.318 local terms energy: -110.634564 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -157.698012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.698012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.698012 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -28.785 Base-Backbone interact. energy: 0.288 local terms energy: -116.529673 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -2.298 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: 376 Temperature: 1.350000 Total energy: -149.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.262390 (E_RNA) where: Base-Base interactions energy: -54.010 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.519 local terms energy: -94.733457 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -580.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263497 (E_RNA) where: Base-Base interactions energy: -370.979 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.818 local terms energy: -208.465990 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -539.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877315 (E_RNA) where: Base-Base interactions energy: -355.295 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.222 local terms energy: -184.360038 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -486.160752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.160752 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -129.750 Base-Backbone interact. energy: 0.063 local terms energy: -185.516981 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -40.257 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -525.856554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.856554 (E_RNA) where: Base-Base interactions energy: -343.437 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.777 local terms energy: -181.643395 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -43.158 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -478.702735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.702735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.702735 (E_RNA) where: Base-Base interactions energy: -309.232 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.932 local terms energy: -167.538658 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -429.390279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.390279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.390279 (E_RNA) where: Base-Base interactions energy: -269.420 where: short stacking energy: -124.395 Base-Backbone interact. energy: -1.664 local terms energy: -158.305886 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.946 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -255.778646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.778646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.778646 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -68.033 Base-Backbone interact. energy: 2.710 local terms energy: -119.554098 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -180.822531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.822531 (E_RNA) where: Base-Base interactions energy: -72.618 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.244 local terms energy: -107.960294 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -169.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.101263 (E_RNA) where: Base-Base interactions energy: -61.749 where: short stacking energy: -57.569 Base-Backbone interact. energy: 0.488 local terms energy: -107.841155 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -5.072 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -152.380287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.380287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.380287 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.072 local terms energy: -104.012047 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: 3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.642720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642720 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -184.990 Base-Backbone interact. energy: -0.002 local terms energy: -197.340808 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -539.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819154 (E_RNA) where: Base-Base interactions energy: -356.520 where: short stacking energy: -149.109 Base-Backbone interact. energy: -1.285 local terms energy: -182.014236 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -537.396848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396848 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.146 local terms energy: -188.369788 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -465.839537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.839537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.839537 (E_RNA) where: Base-Base interactions energy: -300.819 where: short stacking energy: -138.589 Base-Backbone interact. energy: 0.143 local terms energy: -165.163261 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -491.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035037 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.286 local terms energy: -168.005850 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -408.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459482 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -108.653 Base-Backbone interact. energy: -1.104 local terms energy: -152.916168 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -36.562 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -250.893314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.893314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.893314 (E_RNA) where: Base-Base interactions energy: -133.230 where: short stacking energy: -72.998 Base-Backbone interact. energy: 2.236 local terms energy: -119.899535 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -186.644143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.644143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.644143 (E_RNA) where: Base-Base interactions energy: -49.362 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.927 local terms energy: -136.355181 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -161.353094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.353094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.353094 (E_RNA) where: Base-Base interactions energy: -73.306 where: short stacking energy: -43.981 Base-Backbone interact. energy: -0.772 local terms energy: -87.275254 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -154.693869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.693869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.693869 (E_RNA) where: Base-Base interactions energy: -61.930 where: short stacking energy: -50.259 Base-Backbone interact. energy: 3.362 local terms energy: -96.126369 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.744260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.744260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744260 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -179.856 Base-Backbone interact. energy: -0.375 local terms energy: -205.621753 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -65.157 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -536.859032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.859032 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.134 local terms energy: -182.354109 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -527.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624715 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -145.423 Base-Backbone interact. energy: -1.155 local terms energy: -187.118936 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -26.503 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -503.339803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339803 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -133.337 Base-Backbone interact. energy: 0.140 local terms energy: -168.377009 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -458.187545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.187545 (E_RNA) where: Base-Base interactions energy: -286.519 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.265 local terms energy: -171.403145 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -35.492 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: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -413.645820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.645820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.645820 (E_RNA) where: Base-Base interactions energy: -255.425 where: short stacking energy: -105.911 Base-Backbone interact. energy: -1.063 local terms energy: -157.158400 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.763 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -269.905452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.905452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.905452 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.660 local terms energy: -127.396059 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -5.495 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -162.294245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.294245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.294245 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.398 local terms energy: -112.853445 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -160.091412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.091412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.091412 (E_RNA) where: Base-Base interactions energy: -58.471 where: short stacking energy: -52.138 Base-Backbone interact. energy: 0.527 local terms energy: -102.147264 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -1.080 tors. eta vs tors. theta energy: -5.841 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -153.465227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.465227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.465227 (E_RNA) where: Base-Base interactions energy: -58.562 where: short stacking energy: -28.854 Base-Backbone interact. energy: -1.849 local terms energy: -93.054251 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: 14.565 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -580.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.756642 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -174.813 Base-Backbone interact. energy: -0.053 local terms energy: -199.208913 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -552.321285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321285 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.935 local terms energy: -182.530150 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -518.050794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050794 (E_RNA) where: Base-Base interactions energy: -334.410 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.414 local terms energy: -183.227113 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -502.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.641843 (E_RNA) where: Base-Base interactions energy: -337.740 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.858 local terms energy: -164.043902 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.328 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: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -449.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322813 (E_RNA) where: Base-Base interactions energy: -293.871 where: short stacking energy: -120.241 Base-Backbone interact. energy: -1.109 local terms energy: -154.342504 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -464.239296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239296 (E_RNA) where: Base-Base interactions energy: -299.928 where: short stacking energy: -120.475 Base-Backbone interact. energy: 1.612 local terms energy: -165.923610 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -198.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.372978 (E_RNA) where: Base-Base interactions energy: -79.060 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.430 local terms energy: -118.883179 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -255.969807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.969807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.969807 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.637 local terms energy: -125.614663 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -151.731316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.731316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.731316 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -33.467 Base-Backbone interact. energy: 0.111 local terms energy: -111.359763 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -20.565 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -140.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.917080 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -31.680 Base-Backbone interact. energy: 2.419 local terms energy: -98.625498 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: 6.562 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -582.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580811 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.523 local terms energy: -203.578450 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -37.936 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -555.249130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249130 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.307 local terms energy: -193.115087 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -48.091 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: 381 Temperature: 1.000000 Total energy: -546.349093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349093 (E_RNA) where: Base-Base interactions energy: -364.886 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.415 local terms energy: -181.048339 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.665 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -490.131002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.131002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.131002 (E_RNA) where: Base-Base interactions energy: -315.899 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.661 local terms energy: -173.570298 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -39.195 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: 381 Temperature: 1.100000 Total energy: -439.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.964607 (E_RNA) where: Base-Base interactions energy: -283.353 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.486 local terms energy: -156.126205 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -35.469 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -407.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.333133 (E_RNA) where: Base-Base interactions energy: -262.745 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.266 local terms energy: -144.322951 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -204.982595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.982595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.982595 (E_RNA) where: Base-Base interactions energy: -85.211 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.594 local terms energy: -119.177979 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -265.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.485880 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -61.595 Base-Backbone interact. energy: 0.692 local terms energy: -136.318159 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -7.521 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: 381 Temperature: 1.300000 Total energy: -167.711954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.711954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.711954 (E_RNA) where: Base-Base interactions energy: -67.804 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.379 local terms energy: -99.529375 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -161.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.766643 (E_RNA) where: Base-Base interactions energy: -53.542 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.677 local terms energy: -107.547851 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: 4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -578.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072460 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.454 local terms energy: -192.234202 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -540.358567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358567 (E_RNA) where: Base-Base interactions energy: -361.890 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.307 local terms energy: -178.161103 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -562.080842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.080842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080842 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.459 local terms energy: -187.978634 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -52.667 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -482.732315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732315 (E_RNA) where: Base-Base interactions energy: -318.952 where: short stacking energy: -136.582 Base-Backbone interact. energy: 2.032 local terms energy: -165.811988 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -43.907 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -442.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576508 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -123.689 Base-Backbone interact. energy: -2.672 local terms energy: -172.588888 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -437.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.758034 (E_RNA) where: Base-Base interactions energy: -288.930 where: short stacking energy: -116.994 Base-Backbone interact. energy: 0.232 local terms energy: -149.060606 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -240.126883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126883 (E_RNA) where: Base-Base interactions energy: -129.793 where: short stacking energy: -62.870 Base-Backbone interact. energy: 7.349 local terms energy: -117.682672 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -176.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.540254 (E_RNA) where: Base-Base interactions energy: -69.356 where: short stacking energy: -53.035 Base-Backbone interact. energy: 1.288 local terms energy: -108.471372 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -168.448939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.448939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.448939 (E_RNA) where: Base-Base interactions energy: -51.278 where: short stacking energy: -44.186 Base-Backbone interact. energy: -0.753 local terms energy: -116.417158 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -29.537 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -165.933300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.933300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.933300 (E_RNA) where: Base-Base interactions energy: -48.661 where: short stacking energy: -36.615 Base-Backbone interact. energy: -0.839 local terms energy: -116.433390 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -576.633842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633842 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -178.349 Base-Backbone interact. energy: 0.134 local terms energy: -197.903244 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -562.908120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.908120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908120 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.264 local terms energy: -187.214565 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -52.876 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -543.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.856386 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.381 local terms energy: -176.172125 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -493.998474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.998474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.998474 (E_RNA) where: Base-Base interactions energy: -318.048 where: short stacking energy: -128.108 Base-Backbone interact. energy: -0.742 local terms energy: -175.207917 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -442.944609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944609 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -121.671 Base-Backbone interact. energy: 0.492 local terms energy: -181.559737 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -475.425928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.425928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.425928 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.938 local terms energy: -157.014808 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -277.095462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.095462 (E_RNA) where: Base-Base interactions energy: -139.137 where: short stacking energy: -79.831 Base-Backbone interact. energy: 0.342 local terms energy: -138.300898 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -164.544062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.544062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.544062 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.702 local terms energy: -96.949405 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -155.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.093894 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -36.833 Base-Backbone interact. energy: -0.584 local terms energy: -109.397128 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -175.600870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.600870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.600870 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -44.617 Base-Backbone interact. energy: -0.622 local terms energy: -113.100313 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: 1.764 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -606.967345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.967345 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.006 local terms energy: -208.785239 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -571.727281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727281 (E_RNA) where: Base-Base interactions energy: -374.878 where: short stacking energy: -152.113 Base-Backbone interact. energy: -1.087 local terms energy: -195.762022 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -531.519313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519313 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.474 local terms energy: -170.962838 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -495.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281325 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.346 local terms energy: -169.549089 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -459.162898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.162898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.162898 (E_RNA) where: Base-Base interactions energy: -301.861 where: short stacking energy: -113.914 Base-Backbone interact. energy: 0.383 local terms energy: -157.684720 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -422.449147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.449147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.449147 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -129.824 Base-Backbone interact. energy: 0.517 local terms energy: -154.331117 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.212 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -280.787852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.787852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.787852 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.665 local terms energy: -122.783403 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -169.568990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.568990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.568990 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.549 local terms energy: -119.907254 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -159.581627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.581627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.581627 (E_RNA) where: Base-Base interactions energy: -49.854 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.589 local terms energy: -109.138409 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: 6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -148.065055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.065055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.065055 (E_RNA) where: Base-Base interactions energy: -48.178 where: short stacking energy: -46.721 Base-Backbone interact. energy: 2.708 local terms energy: -102.595013 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -605.369238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369238 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -178.133 Base-Backbone interact. energy: 0.047 local terms energy: -209.131760 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -60.232 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -566.217313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217313 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -156.289 Base-Backbone interact. energy: -2.340 local terms energy: -182.618834 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -540.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833728 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -155.208 Base-Backbone interact. energy: 0.088 local terms energy: -180.474610 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -473.538408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.538408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.538408 (E_RNA) where: Base-Base interactions energy: -311.520 where: short stacking energy: -127.563 Base-Backbone interact. energy: -1.287 local terms energy: -160.731271 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -20.209 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -491.742683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.742683 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -137.133 Base-Backbone interact. energy: -0.232 local terms energy: -169.606369 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -45.201 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -427.500114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.500114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.500114 (E_RNA) where: Base-Base interactions energy: -265.454 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.023 local terms energy: -162.023550 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -284.094930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.094930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.094930 (E_RNA) where: Base-Base interactions energy: -151.269 where: short stacking energy: -78.177 Base-Backbone interact. energy: -2.911 local terms energy: -129.915328 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -176.607286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.607286 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -52.934 Base-Backbone interact. energy: -0.281 local terms energy: -115.574310 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -172.370508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.370508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.370508 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -36.150 Base-Backbone interact. energy: -0.774 local terms energy: -130.246383 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -164.851847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.851847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851847 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.573 local terms energy: -114.718372 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -612.453797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.453797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453797 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -181.303 Base-Backbone interact. energy: -0.421 local terms energy: -207.146147 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -60.133 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: 386 Temperature: 0.950000 Total energy: -554.192739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.192739 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -150.361 Base-Backbone interact. energy: -2.803 local terms energy: -186.966957 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -543.432128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.432128 (E_RNA) where: Base-Base interactions energy: -363.369 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.148 local terms energy: -179.915421 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -28.215 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -468.444237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.444237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.444237 (E_RNA) where: Base-Base interactions energy: -301.720 where: short stacking energy: -135.903 Base-Backbone interact. energy: -2.484 local terms energy: -164.240961 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -36.508 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -461.212002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.212002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.212002 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -108.056 Base-Backbone interact. energy: 0.285 local terms energy: -167.011194 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -30.580 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -444.803257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.803257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.803257 (E_RNA) where: Base-Base interactions energy: -281.785 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.576 local terms energy: -162.442597 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -272.764744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.764744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.764744 (E_RNA) where: Base-Base interactions energy: -143.565 where: short stacking energy: -70.422 Base-Backbone interact. energy: 0.427 local terms energy: -129.626116 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -197.374559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.374559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.374559 (E_RNA) where: Base-Base interactions energy: -86.652 where: short stacking energy: -78.078 Base-Backbone interact. energy: -1.197 local terms energy: -109.525311 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -165.617346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.617346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.617346 (E_RNA) where: Base-Base interactions energy: -64.750 where: short stacking energy: -58.383 Base-Backbone interact. energy: 3.058 local terms energy: -103.925523 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.900 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -161.097092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.097092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.097092 (E_RNA) where: Base-Base interactions energy: -59.095 where: short stacking energy: -39.904 Base-Backbone interact. energy: 0.500 local terms energy: -102.501916 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -598.562800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562800 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.055 local terms energy: -212.363294 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -68.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -553.582854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582854 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -157.352 Base-Backbone interact. energy: 0.923 local terms energy: -187.706518 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -530.646603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.646603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.646603 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -151.641 Base-Backbone interact. energy: -1.161 local terms energy: -169.856084 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -39.937 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -475.264266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.264266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.264266 (E_RNA) where: Base-Base interactions energy: -309.050 where: short stacking energy: -122.734 Base-Backbone interact. energy: -1.448 local terms energy: -164.765756 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -39.427 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -459.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.657152 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -144.208 Base-Backbone interact. energy: -1.679 local terms energy: -167.616422 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -435.032286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032286 (E_RNA) where: Base-Base interactions energy: -278.568 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.060 local terms energy: -156.403664 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -40.030 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -285.533877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.533877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.533877 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.521 local terms energy: -132.461927 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -171.979049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.979049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.979049 (E_RNA) where: Base-Base interactions energy: -57.608 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.984 local terms energy: -113.387469 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -2.003 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -161.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.905049 (E_RNA) where: Base-Base interactions energy: -55.606 where: short stacking energy: -49.032 Base-Backbone interact. energy: 0.973 local terms energy: -107.272043 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -0.780 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -163.295858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.295858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.295858 (E_RNA) where: Base-Base interactions energy: -51.631 where: short stacking energy: -47.296 Base-Backbone interact. energy: 1.848 local terms energy: -113.512249 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -602.491295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.491295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491295 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.016 local terms energy: -209.152184 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -550.335735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335735 (E_RNA) where: Base-Base interactions energy: -358.616 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.234 local terms energy: -191.485361 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -535.517914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517914 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -128.669 Base-Backbone interact. energy: -0.822 local terms energy: -185.987503 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.556 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -476.065749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.065749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.065749 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -125.490 Base-Backbone interact. energy: -0.584 local terms energy: -176.168440 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -449.969420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.969420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.969420 (E_RNA) where: Base-Base interactions energy: -295.040 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.775 local terms energy: -154.154837 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -30.198 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -448.810414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.810414 (E_RNA) where: Base-Base interactions energy: -276.811 where: short stacking energy: -130.594 Base-Backbone interact. energy: -1.697 local terms energy: -170.301665 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -23.402 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -289.328249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.328249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.328249 (E_RNA) where: Base-Base interactions energy: -156.582 where: short stacking energy: -76.363 Base-Backbone interact. energy: 1.425 local terms energy: -134.170477 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -18.898 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -172.067110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.067110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.067110 (E_RNA) where: Base-Base interactions energy: -55.530 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.389 local terms energy: -116.147796 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -176.852870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.852870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.852870 (E_RNA) where: Base-Base interactions energy: -62.534 where: short stacking energy: -54.791 Base-Backbone interact. energy: -1.259 local terms energy: -113.060215 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.785 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -156.659478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.659478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.659478 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -41.462 Base-Backbone interact. energy: 1.347 local terms energy: -110.552765 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -591.639424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639424 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -172.616 Base-Backbone interact. energy: 0.118 local terms energy: -198.328187 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -64.227 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -564.872464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872464 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.766 local terms energy: -199.976642 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -54.736 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -540.954670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.954670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954670 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.156 local terms energy: -170.682611 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -467.448190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.448190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448190 (E_RNA) where: Base-Base interactions energy: -303.807 where: short stacking energy: -132.356 Base-Backbone interact. energy: -1.107 local terms energy: -162.534309 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -34.594 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -426.843452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.843452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.843452 (E_RNA) where: Base-Base interactions energy: -277.172 where: short stacking energy: -123.878 Base-Backbone interact. energy: -0.258 local terms energy: -149.413469 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -431.991998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.991998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.991998 (E_RNA) where: Base-Base interactions energy: -273.846 where: short stacking energy: -119.116 Base-Backbone interact. energy: 0.320 local terms energy: -158.465485 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -25.194 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -281.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.044877 (E_RNA) where: Base-Base interactions energy: -152.365 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.342 local terms energy: -128.337561 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -170.261250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.261250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.261250 (E_RNA) where: Base-Base interactions energy: -51.898 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.119 local terms energy: -118.243944 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -9.992 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -162.621493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.621493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.621493 (E_RNA) where: Base-Base interactions energy: -47.941 where: short stacking energy: -38.347 Base-Backbone interact. energy: -1.535 local terms energy: -113.145310 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: 7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -152.339931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339931 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.375 local terms energy: -105.890782 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: 7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -596.811687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811687 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -170.075 Base-Backbone interact. energy: 2.983 local terms energy: -211.352373 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -549.972484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972484 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.016 local terms energy: -186.057175 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -23.729 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -530.195715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195715 (E_RNA) where: Base-Base interactions energy: -354.753 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.303 local terms energy: -175.139822 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -469.998927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.998927 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.510 local terms energy: -171.587103 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -439.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.334238 (E_RNA) where: Base-Base interactions energy: -258.660 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.188 local terms energy: -180.486073 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -38.263 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -437.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.528656 (E_RNA) where: Base-Base interactions energy: -266.768 where: short stacking energy: -109.529 Base-Backbone interact. energy: -1.641 local terms energy: -169.120005 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -296.882883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.882883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.882883 (E_RNA) where: Base-Base interactions energy: -153.076 where: short stacking energy: -74.303 Base-Backbone interact. energy: -1.394 local terms energy: -142.412527 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -25.060 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: 390 Temperature: 1.250000 Total energy: -162.886661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.886661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.886661 (E_RNA) where: Base-Base interactions energy: -51.519 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.625 local terms energy: -110.742150 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -155.311330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.311330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.311330 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -35.103 Base-Backbone interact. energy: 0.175 local terms energy: -118.987554 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: 2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -151.134180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.134180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134180 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -26.563 Base-Backbone interact. energy: 0.518 local terms energy: -120.616659 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.645 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -593.811926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811926 (E_RNA) where: Base-Base interactions energy: -385.930 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.175 local terms energy: -207.707301 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -545.734759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734759 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -158.443 Base-Backbone interact. energy: 1.033 local terms energy: -184.405428 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -521.783964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.783964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.783964 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.331 local terms energy: -174.836043 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -452.312397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.312397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312397 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.220 local terms energy: -188.125660 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -33.512 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -431.108037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.108037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.108037 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -114.624 Base-Backbone interact. energy: 1.365 local terms energy: -172.186441 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -30.929 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: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -422.955625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.955625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.955625 (E_RNA) where: Base-Base interactions energy: -275.103 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.861 local terms energy: -146.990698 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -24.642 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -325.787035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787035 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.727 local terms energy: -145.550849 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -20.740 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -189.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297618 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -51.168 Base-Backbone interact. energy: 3.575 local terms energy: -122.586658 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -167.902606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.902606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.902606 (E_RNA) where: Base-Base interactions energy: -54.164 where: short stacking energy: -43.858 Base-Backbone interact. energy: 0.926 local terms energy: -114.665225 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -153.582351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.582351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.582351 (E_RNA) where: Base-Base interactions energy: -53.068 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.480 local terms energy: -100.034701 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.262273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262273 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.006 local terms energy: -210.789738 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -546.094400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.094400 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -148.181 Base-Backbone interact. energy: -0.325 local terms energy: -187.623342 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -43.841 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -521.542517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542517 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.296 local terms energy: -176.702180 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -457.080069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.080069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.080069 (E_RNA) where: Base-Base interactions energy: -291.661 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.390 local terms energy: -165.029071 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -445.895063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.895063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895063 (E_RNA) where: Base-Base interactions energy: -275.524 where: short stacking energy: -133.313 Base-Backbone interact. energy: 2.280 local terms energy: -172.650972 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -40.580 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -410.771518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771518 (E_RNA) where: Base-Base interactions energy: -261.639 where: short stacking energy: -113.814 Base-Backbone interact. energy: -1.023 local terms energy: -148.109263 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -26.546 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -333.254419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.254419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.254419 (E_RNA) where: Base-Base interactions energy: -191.663 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.360 local terms energy: -141.231059 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -168.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.083538 (E_RNA) where: Base-Base interactions energy: -54.991 where: short stacking energy: -43.086 Base-Backbone interact. energy: -0.491 local terms energy: -112.601163 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -158.782159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.782159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.782159 (E_RNA) where: Base-Base interactions energy: -47.976 where: short stacking energy: -44.360 Base-Backbone interact. energy: 0.088 local terms energy: -110.894655 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.313 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -149.855463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.855463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855463 (E_RNA) where: Base-Base interactions energy: -52.341 where: short stacking energy: -42.015 Base-Backbone interact. energy: -0.065 local terms energy: -97.449809 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.377135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377135 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -176.841 Base-Backbone interact. energy: 0.217 local terms energy: -224.344756 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -553.362119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362119 (E_RNA) where: Base-Base interactions energy: -373.264 where: short stacking energy: -154.223 Base-Backbone interact. energy: 2.148 local terms energy: -182.246866 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -47.125 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -543.335703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335703 (E_RNA) where: Base-Base interactions energy: -354.451 where: short stacking energy: -146.774 Base-Backbone interact. energy: -1.491 local terms energy: -187.393635 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -24.044 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -465.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.387342 (E_RNA) where: Base-Base interactions energy: -297.939 where: short stacking energy: -131.352 Base-Backbone interact. energy: -0.712 local terms energy: -166.736631 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -38.434 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -448.209427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.209427 (E_RNA) where: Base-Base interactions energy: -289.217 where: short stacking energy: -126.734 Base-Backbone interact. energy: -1.084 local terms energy: -157.908273 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -39.169 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -420.281644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.281644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.281644 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -110.351 Base-Backbone interact. energy: -1.339 local terms energy: -157.158006 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -335.764193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.764193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764193 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.417 local terms energy: -146.557269 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -191.592655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.592655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.592655 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.387 local terms energy: -130.367062 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -178.494879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.494879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.494879 (E_RNA) where: Base-Base interactions energy: -54.968 where: short stacking energy: -48.772 Base-Backbone interact. energy: -1.303 local terms energy: -122.223821 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -7.129 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -149.655464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.655464 (E_RNA) where: Base-Base interactions energy: -53.691 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.602 local terms energy: -95.362937 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.515427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.515427 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -183.832 Base-Backbone interact. energy: -0.005 local terms energy: -214.079307 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -67.644 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -549.391290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391290 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.883 local terms energy: -182.101512 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -531.472343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472343 (E_RNA) where: Base-Base interactions energy: -356.144 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.679 local terms energy: -174.649330 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.811 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -473.770197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.770197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.770197 (E_RNA) where: Base-Base interactions energy: -296.983 where: short stacking energy: -134.450 Base-Backbone interact. energy: -1.149 local terms energy: -175.637614 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -443.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.307827 (E_RNA) where: Base-Base interactions energy: -282.229 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.154 local terms energy: -160.925818 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -459.169313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.169313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.169313 (E_RNA) where: Base-Base interactions energy: -298.240 where: short stacking energy: -125.598 Base-Backbone interact. energy: 0.591 local terms energy: -161.519754 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -39.629 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -339.596070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.596070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596070 (E_RNA) where: Base-Base interactions energy: -190.859 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.999 local terms energy: -147.737832 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -179.181806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.181806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.181806 (E_RNA) where: Base-Base interactions energy: -58.743 where: short stacking energy: -48.991 Base-Backbone interact. energy: 3.268 local terms energy: -123.707198 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -164.739697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.739697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.739697 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.645 local terms energy: -108.962765 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -156.824659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.824659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.824659 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.976 local terms energy: -92.488281 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.289595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289595 (E_RNA) where: Base-Base interactions energy: -396.309 where: short stacking energy: -179.550 Base-Backbone interact. energy: -0.036 local terms energy: -206.944430 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -532.822589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822589 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.006 local terms energy: -188.732563 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -528.648525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648525 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.204 local terms energy: -181.333348 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -453.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.256794 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -126.580 Base-Backbone interact. energy: -1.270 local terms energy: -159.368271 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -32.808 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -439.746866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.746866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.746866 (E_RNA) where: Base-Base interactions energy: -278.252 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.976 local terms energy: -160.518621 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -456.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987980 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.130 local terms energy: -162.139236 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -338.697845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697845 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.486 local terms energy: -126.930974 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -182.790014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.790014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.790014 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.406 local terms energy: -115.765094 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -18.174 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -171.096840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.096840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.096840 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -40.990 Base-Backbone interact. energy: -0.368 local terms energy: -104.814935 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -172.497307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.497307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.497307 (E_RNA) where: Base-Base interactions energy: -53.668 where: short stacking energy: -50.964 Base-Backbone interact. energy: -0.901 local terms energy: -117.927949 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -15.949 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -605.122165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122165 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -191.272 Base-Backbone interact. energy: -0.007 local terms energy: -206.093751 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -64.128 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -551.088907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088907 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.249 local terms energy: -182.797966 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -538.093390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093390 (E_RNA) where: Base-Base interactions energy: -362.003 where: short stacking energy: -150.553 Base-Backbone interact. energy: 1.250 local terms energy: -177.340113 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -466.661291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.661291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.661291 (E_RNA) where: Base-Base interactions energy: -297.722 where: short stacking energy: -113.108 Base-Backbone interact. energy: -1.278 local terms energy: -167.661794 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -459.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.746759 (E_RNA) where: Base-Base interactions energy: -293.857 where: short stacking energy: -135.601 Base-Backbone interact. energy: -1.586 local terms energy: -164.303875 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -408.046809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.046809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.046809 (E_RNA) where: Base-Base interactions energy: -254.646 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.689 local terms energy: -152.711024 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -29.086 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -366.231456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.231456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.231456 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.476 local terms energy: -136.572880 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -170.578402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.578402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.578402 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -29.058 Base-Backbone interact. energy: 1.140 local terms energy: -129.663451 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: 4.657 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -158.074200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.074200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.074200 (E_RNA) where: Base-Base interactions energy: -42.499 where: short stacking energy: -29.099 Base-Backbone interact. energy: 0.257 local terms energy: -115.831682 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -201.537730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.537730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.537730 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.543 local terms energy: -116.464594 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: 1.700 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -593.442044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442044 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.165 local terms energy: -210.719544 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -64.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -548.243369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243369 (E_RNA) where: Base-Base interactions energy: -368.654 where: short stacking energy: -143.222 Base-Backbone interact. energy: -1.174 local terms energy: -178.415127 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -552.543766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543766 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.097 local terms energy: -175.196614 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -469.792469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.792469 (E_RNA) where: Base-Base interactions energy: -307.951 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.368 local terms energy: -161.473164 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -458.772815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.772815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.772815 (E_RNA) where: Base-Base interactions energy: -292.777 where: short stacking energy: -125.631 Base-Backbone interact. energy: -1.516 local terms energy: -164.480572 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -407.949026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.949026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.949026 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -113.564 Base-Backbone interact. energy: 0.712 local terms energy: -151.337807 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -392.386784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.386784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386784 (E_RNA) where: Base-Base interactions energy: -247.929 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.902 local terms energy: -143.556065 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -170.963964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.963964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.963964 (E_RNA) where: Base-Base interactions energy: -68.143 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.421 local terms energy: -102.399305 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: 9.568 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -162.811641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.811641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811641 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.610 local terms energy: -111.606474 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -176.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.812519 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.781 local terms energy: -123.021250 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -593.127361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127361 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.278 local terms energy: -199.580241 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -61.088 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -538.383838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383838 (E_RNA) where: Base-Base interactions energy: -351.644 where: short stacking energy: -141.757 Base-Backbone interact. energy: 0.478 local terms energy: -187.218404 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -552.933585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.933585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933585 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -136.422 Base-Backbone interact. energy: -0.270 local terms energy: -180.224537 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -455.122491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.122491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.122491 (E_RNA) where: Base-Base interactions energy: -289.816 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.181 local terms energy: -165.125027 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.454 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -374.644212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644212 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -93.208 Base-Backbone interact. energy: -1.101 local terms energy: -139.978781 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -19.229 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -410.440204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.440204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.440204 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.033 local terms energy: -139.195869 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -401.519698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.519698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.519698 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -110.645 Base-Backbone interact. energy: -1.288 local terms energy: -149.030426 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -29.552 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: 398 Temperature: 1.250000 Total energy: -183.290998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.290998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.290998 (E_RNA) where: Base-Base interactions energy: -73.165 where: short stacking energy: -52.321 Base-Backbone interact. energy: 0.977 local terms energy: -111.103509 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 1.769 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -170.765412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.765412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.765412 (E_RNA) where: Base-Base interactions energy: -64.394 where: short stacking energy: -51.449 Base-Backbone interact. energy: 0.773 local terms energy: -107.144236 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -25.563 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: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -142.839428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.839428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.839428 (E_RNA) where: Base-Base interactions energy: -38.569 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.299 local terms energy: -103.971024 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: 4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -594.420595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420595 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -180.746 Base-Backbone interact. energy: -0.103 local terms energy: -207.682709 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -65.353 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -575.308441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.308441 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -142.415 Base-Backbone interact. energy: -1.641 local terms energy: -173.861889 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -508.649012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649012 (E_RNA) where: Base-Base interactions energy: -336.702 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.693 local terms energy: -171.253859 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -39.768 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -477.474037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.474037 (E_RNA) where: Base-Base interactions energy: -293.079 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.671 local terms energy: -183.724373 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -412.801109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.801109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.801109 (E_RNA) where: Base-Base interactions energy: -270.501 where: short stacking energy: -111.662 Base-Backbone interact. energy: -1.160 local terms energy: -141.139882 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -431.971593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.971593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.971593 (E_RNA) where: Base-Base interactions energy: -282.179 where: short stacking energy: -123.683 Base-Backbone interact. energy: -0.534 local terms energy: -149.258466 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -30.804 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -346.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.787975 (E_RNA) where: Base-Base interactions energy: -203.180 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.332 local terms energy: -143.276484 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -182.033598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.033598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.033598 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -48.887 Base-Backbone interact. energy: 5.143 local terms energy: -118.219414 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -4.100 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -168.672186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.672186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.672186 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.675 local terms energy: -116.996071 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -146.027681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.027681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.027681 (E_RNA) where: Base-Base interactions energy: -50.480 where: short stacking energy: -30.832 Base-Backbone interact. energy: -0.744 local terms energy: -94.803098 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 6.639 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: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -593.636620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.636620 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.814 local terms energy: -185.208054 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -588.124173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124173 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.050 local terms energy: -211.259784 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -529.086842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.086842 (E_RNA) where: Base-Base interactions energy: -348.340 where: short stacking energy: -142.041 Base-Backbone interact. energy: 0.186 local terms energy: -180.932594 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.439 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -495.838385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.838385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838385 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.647 local terms energy: -180.202469 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -45.101 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: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -435.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.018545 (E_RNA) where: Base-Base interactions energy: -272.792 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.101 local terms energy: -162.125713 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -410.477073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.477073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.477073 (E_RNA) where: Base-Base interactions energy: -269.897 where: short stacking energy: -114.933 Base-Backbone interact. energy: -1.437 local terms energy: -139.142646 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -344.987559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.987559 (E_RNA) where: Base-Base interactions energy: -203.597 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.382 local terms energy: -141.009117 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -23.641 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -184.949743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949743 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -54.035 Base-Backbone interact. energy: 0.877 local terms energy: -116.595219 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: 3.616 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -180.786813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.786813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.786813 (E_RNA) where: Base-Base interactions energy: -70.067 where: short stacking energy: -58.907 Base-Backbone interact. energy: -0.844 local terms energy: -109.875773 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -169.083634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.083634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.083634 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -33.420 Base-Backbone interact. energy: 0.252 local terms energy: -119.110257 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -582.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618314 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.310 local terms energy: -184.232741 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -46.118 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -588.816226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816226 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -178.016 Base-Backbone interact. energy: -0.090 local terms energy: -199.924196 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -57.988 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -552.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158740 (E_RNA) where: Base-Base interactions energy: -356.371 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.213 local terms energy: -195.574301 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -475.146063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.146063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.146063 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.032 local terms energy: -177.496206 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -456.410774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.410774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.410774 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -123.097 Base-Backbone interact. energy: 0.157 local terms energy: -168.066548 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -36.419 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -403.905488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.905488 (E_RNA) where: Base-Base interactions energy: -242.062 where: short stacking energy: -111.504 Base-Backbone interact. energy: 0.694 local terms energy: -162.537011 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -35.518 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -305.388903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.388903 (E_RNA) where: Base-Base interactions energy: -179.777 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.212 local terms energy: -125.399223 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -12.850 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -171.022273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.022273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022273 (E_RNA) where: Base-Base interactions energy: -62.553 where: short stacking energy: -42.663 Base-Backbone interact. energy: 1.333 local terms energy: -109.801887 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 9.071 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: 401 Temperature: 1.300000 Total energy: -182.848867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848867 (E_RNA) where: Base-Base interactions energy: -82.864 where: short stacking energy: -49.539 Base-Backbone interact. energy: -0.361 local terms energy: -99.622943 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -151.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.609375 (E_RNA) where: Base-Base interactions energy: -46.577 where: short stacking energy: -37.533 Base-Backbone interact. energy: -1.931 local terms energy: -103.101368 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -575.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393039 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -146.595 Base-Backbone interact. energy: 0.129 local terms energy: -191.566440 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -43.380 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -584.148431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148431 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -171.419 Base-Backbone interact. energy: 0.304 local terms energy: -209.134415 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -550.977876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.977876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977876 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -156.933 Base-Backbone interact. energy: 0.728 local terms energy: -189.032210 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -459.787732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.787732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.787732 (E_RNA) where: Base-Base interactions energy: -290.921 where: short stacking energy: -140.481 Base-Backbone interact. energy: 0.448 local terms energy: -169.314917 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.326 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -442.394175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.394175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.394175 (E_RNA) where: Base-Base interactions energy: -278.440 where: short stacking energy: -123.979 Base-Backbone interact. energy: 2.342 local terms energy: -166.296916 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -334.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421096 (E_RNA) where: Base-Base interactions energy: -185.573 where: short stacking energy: -98.251 Base-Backbone interact. energy: 2.176 local terms energy: -151.023405 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -324.820200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.820200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.820200 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.588 local terms energy: -150.772185 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -175.537048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.537048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.537048 (E_RNA) where: Base-Base interactions energy: -81.737 where: short stacking energy: -51.051 Base-Backbone interact. energy: 2.051 local terms energy: -95.850641 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -168.620318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.620318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.620318 (E_RNA) where: Base-Base interactions energy: -42.658 where: short stacking energy: -40.654 Base-Backbone interact. energy: -1.357 local terms energy: -124.605326 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: 5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -170.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.939821 (E_RNA) where: Base-Base interactions energy: -71.901 where: short stacking energy: -41.513 Base-Backbone interact. energy: 1.193 local terms energy: -100.231884 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.817 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: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -569.252147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.252147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.252147 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -159.556 Base-Backbone interact. energy: -1.611 local terms energy: -182.357407 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -570.447709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447709 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -167.995 Base-Backbone interact. energy: 0.665 local terms energy: -201.185352 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -550.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550255 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -143.886 Base-Backbone interact. energy: -1.179 local terms energy: -186.802088 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -475.706757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.706757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.706757 (E_RNA) where: Base-Base interactions energy: -298.754 where: short stacking energy: -134.044 Base-Backbone interact. energy: 0.955 local terms energy: -177.908026 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -39.434 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -454.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.885614 (E_RNA) where: Base-Base interactions energy: -285.326 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.364 local terms energy: -169.196312 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -328.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.058136 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -95.982 Base-Backbone interact. energy: 3.257 local terms energy: -145.538862 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -287.340942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.340942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.340942 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -54.371 Base-Backbone interact. energy: -0.916 local terms energy: -141.421239 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -9.748 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -177.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.385730 (E_RNA) where: Base-Base interactions energy: -70.954 where: short stacking energy: -45.501 Base-Backbone interact. energy: -1.422 local terms energy: -105.009409 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: 1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -155.802129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.802129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.802129 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -47.933 Base-Backbone interact. energy: 1.710 local terms energy: -102.610154 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -21.093 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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -157.204722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.204722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.204722 (E_RNA) where: Base-Base interactions energy: -53.670 where: short stacking energy: -37.321 Base-Backbone interact. energy: -1.263 local terms energy: -102.271969 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 5.234 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -591.374792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374792 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -172.747 Base-Backbone interact. energy: -0.769 local terms energy: -205.501305 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -56.664 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -544.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308786 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.018 local terms energy: -184.938832 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -538.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658889 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.487 local terms energy: -179.980964 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -467.413189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.413189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413189 (E_RNA) where: Base-Base interactions energy: -312.521 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.247 local terms energy: -154.645060 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -452.438705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.438705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.438705 (E_RNA) where: Base-Base interactions energy: -288.422 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.757 local terms energy: -163.260367 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -387.002016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002016 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.210 local terms energy: -137.675985 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -32.162 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -265.597598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.597598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.597598 (E_RNA) where: Base-Base interactions energy: -137.127 where: short stacking energy: -56.394 Base-Backbone interact. energy: 3.246 local terms energy: -131.717520 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -175.034017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.034017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.034017 (E_RNA) where: Base-Base interactions energy: -75.805 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.472 local terms energy: -98.757183 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -165.423993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.423993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.423993 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -53.559 Base-Backbone interact. energy: -1.424 local terms energy: -100.284152 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -146.884198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.884198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.884198 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -44.177 Base-Backbone interact. energy: -1.219 local terms energy: -101.487801 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -594.903160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903160 (E_RNA) where: Base-Base interactions energy: -380.754 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.042 local terms energy: -214.107074 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -62.473 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -555.514938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.514938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514938 (E_RNA) where: Base-Base interactions energy: -371.776 where: short stacking energy: -133.253 Base-Backbone interact. energy: 1.464 local terms energy: -185.202307 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -534.601147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.601147 (E_RNA) where: Base-Base interactions energy: -359.034 where: short stacking energy: -132.178 Base-Backbone interact. energy: -1.042 local terms energy: -174.524967 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -461.287543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.287543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.287543 (E_RNA) where: Base-Base interactions energy: -292.379 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.220 local terms energy: -168.688077 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -478.982908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.982908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.982908 (E_RNA) where: Base-Base interactions energy: -297.903 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.856 local terms energy: -180.223976 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -419.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.966299 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -115.207 Base-Backbone interact. energy: 0.928 local terms energy: -154.035470 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -289.222817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.222817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.222817 (E_RNA) where: Base-Base interactions energy: -158.811 where: short stacking energy: -78.194 Base-Backbone interact. energy: -2.564 local terms energy: -127.848035 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -194.221775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.221775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.221775 (E_RNA) where: Base-Base interactions energy: -77.195 where: short stacking energy: -58.440 Base-Backbone interact. energy: -0.264 local terms energy: -116.763132 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -21.363 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: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -161.749538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.749538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.749538 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -47.089 Base-Backbone interact. energy: -0.638 local terms energy: -98.572698 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: 5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -176.060287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.060287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.060287 (E_RNA) where: Base-Base interactions energy: -67.396 where: short stacking energy: -33.905 Base-Backbone interact. energy: -0.476 local terms energy: -108.188314 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: 4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -588.036507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036507 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -176.124 Base-Backbone interact. energy: -0.125 local terms energy: -201.899814 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -60.365 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -569.028322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028322 (E_RNA) where: Base-Base interactions energy: -383.457 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.004 local terms energy: -185.567393 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -544.956381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956381 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -141.681 Base-Backbone interact. energy: 0.820 local terms energy: -194.206233 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -446.407051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.407051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.407051 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -119.150 Base-Backbone interact. energy: -1.221 local terms energy: -171.379073 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -457.095037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.095037 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -115.062 Base-Backbone interact. energy: 0.235 local terms energy: -160.695729 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -29.073 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: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -446.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.395111 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -120.020 Base-Backbone interact. energy: -1.219 local terms energy: -158.907385 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -314.194727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194727 (E_RNA) where: Base-Base interactions energy: -173.859 where: short stacking energy: -112.026 Base-Backbone interact. energy: -1.057 local terms energy: -139.278938 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.298 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -173.670981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.670981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.670981 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -42.975 Base-Backbone interact. energy: 0.086 local terms energy: -118.133397 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -155.893174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.893174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.893174 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.305 local terms energy: -124.076926 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -138.426212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.426212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426212 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -33.038 Base-Backbone interact. energy: 0.800 local terms energy: -92.695057 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: 7.446 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -591.186682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186682 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -174.288 Base-Backbone interact. energy: 1.912 local terms energy: -200.903584 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -570.035693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035693 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.261 local terms energy: -185.234168 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -46.659 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: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -526.885834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885834 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -143.367 Base-Backbone interact. energy: -1.174 local terms energy: -182.938409 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -42.762 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -477.529722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.529722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.529722 (E_RNA) where: Base-Base interactions energy: -318.605 where: short stacking energy: -138.737 Base-Backbone interact. energy: -1.752 local terms energy: -157.173049 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -439.800559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.800559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.800559 (E_RNA) where: Base-Base interactions energy: -283.293 where: short stacking energy: -121.786 Base-Backbone interact. energy: -1.100 local terms energy: -155.408198 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -423.031520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.031520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.031520 (E_RNA) where: Base-Base interactions energy: -276.686 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.603 local terms energy: -146.949146 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -31.844 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -268.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742107 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -78.454 Base-Backbone interact. energy: -0.636 local terms energy: -107.779830 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -12.193 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -176.783137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.783137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.783137 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -38.917 Base-Backbone interact. energy: 0.327 local terms energy: -118.367840 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -170.594385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.594385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.594385 (E_RNA) where: Base-Base interactions energy: -69.510 where: short stacking energy: -63.845 Base-Backbone interact. energy: -0.380 local terms energy: -100.704024 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: 4.504 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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -150.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.515294 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -32.642 Base-Backbone interact. energy: -2.006 local terms energy: -87.819538 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857606 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.262 local terms energy: -202.374075 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -66.099 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -569.702791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702791 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.371 local terms energy: -176.602992 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -533.189686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189686 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.171 local terms energy: -189.050589 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -463.868603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.868603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868603 (E_RNA) where: Base-Base interactions energy: -283.788 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.187 local terms energy: -179.892892 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -39.745 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -445.450621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.450621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.450621 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.362 local terms energy: -165.984960 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -425.185987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.185987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.185987 (E_RNA) where: Base-Base interactions energy: -278.187 where: short stacking energy: -124.481 Base-Backbone interact. energy: -0.217 local terms energy: -146.781534 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -305.832372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.832372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.832372 (E_RNA) where: Base-Base interactions energy: -165.471 where: short stacking energy: -75.352 Base-Backbone interact. energy: -1.717 local terms energy: -138.644866 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -157.294537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.294537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.294537 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -44.962 Base-Backbone interact. energy: -0.636 local terms energy: -107.324299 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: 7.362 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -160.755707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.755707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.755707 (E_RNA) where: Base-Base interactions energy: -51.831 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.908 local terms energy: -108.016313 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: 5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -149.892090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.892090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892090 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.451 local terms energy: -107.386696 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -580.131732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131732 (E_RNA) where: Base-Base interactions energy: -380.087 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.325 local terms energy: -199.719491 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -563.129483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.129483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129483 (E_RNA) where: Base-Base interactions energy: -385.119 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.404 local terms energy: -177.607003 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -37.419 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: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -519.618827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.618827 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -134.792 Base-Backbone interact. energy: -1.456 local terms energy: -182.650567 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -464.511838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.511838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511838 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -123.328 Base-Backbone interact. energy: -1.163 local terms energy: -166.449693 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -44.567 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -431.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.989317 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.342 local terms energy: -164.273234 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -31.316 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: 409 Temperature: 1.150000 Total energy: -434.349445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.349445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.349445 (E_RNA) where: Base-Base interactions energy: -284.102 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.513 local terms energy: -149.734161 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -295.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.887804 (E_RNA) where: Base-Base interactions energy: -159.803 where: short stacking energy: -73.301 Base-Backbone interact. energy: 0.165 local terms energy: -136.249375 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -166.166702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.166702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.166702 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -32.295 Base-Backbone interact. energy: -0.419 local terms energy: -120.308099 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -4.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -179.746629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.746629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.746629 (E_RNA) where: Base-Base interactions energy: -86.168 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.940 local terms energy: -92.638265 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -152.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.679448 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.329 local terms energy: -106.723018 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -580.254905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.254905 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -142.035 Base-Backbone interact. energy: -1.319 local terms energy: -191.866636 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -578.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970262 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.359 local terms energy: -204.309894 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -512.654116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.654116 (E_RNA) where: Base-Base interactions energy: -330.060 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.133 local terms energy: -182.461708 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -475.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961976 (E_RNA) where: Base-Base interactions energy: -297.857 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.687 local terms energy: -177.418142 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -43.297 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -448.074118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.074118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.074118 (E_RNA) where: Base-Base interactions energy: -288.617 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.801 local terms energy: -158.656273 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -432.810307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810307 (E_RNA) where: Base-Base interactions energy: -284.035 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.087 local terms energy: -148.688113 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -288.481396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.481396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.481396 (E_RNA) where: Base-Base interactions energy: -154.464 where: short stacking energy: -69.838 Base-Backbone interact. energy: 0.276 local terms energy: -134.293968 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -16.429 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -166.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.413025 (E_RNA) where: Base-Base interactions energy: -64.779 where: short stacking energy: -40.966 Base-Backbone interact. energy: -1.024 local terms energy: -100.609958 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -159.682559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682559 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -40.097 Base-Backbone interact. energy: -2.202 local terms energy: -98.927182 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -155.943224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.943224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.943224 (E_RNA) where: Base-Base interactions energy: -53.924 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.587 local terms energy: -101.432018 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: 2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -582.411329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.411329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411329 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -165.799 Base-Backbone interact. energy: 1.575 local terms energy: -180.981286 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.098668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098668 (E_RNA) where: Base-Base interactions energy: -366.217 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.496 local terms energy: -203.385525 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -498.565373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565373 (E_RNA) where: Base-Base interactions energy: -321.236 where: short stacking energy: -135.540 Base-Backbone interact. energy: -1.756 local terms energy: -175.574057 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -480.384061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.384061 (E_RNA) where: Base-Base interactions energy: -301.921 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.024 local terms energy: -178.438858 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -479.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397659 (E_RNA) where: Base-Base interactions energy: -307.205 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.536 local terms energy: -171.657225 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -436.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.063032 (E_RNA) where: Base-Base interactions energy: -276.271 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.506 local terms energy: -159.286211 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -306.704053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.704053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.704053 (E_RNA) where: Base-Base interactions energy: -181.022 where: short stacking energy: -68.781 Base-Backbone interact. energy: -0.624 local terms energy: -125.057642 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -163.726121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.726121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.726121 (E_RNA) where: Base-Base interactions energy: -54.982 where: short stacking energy: -41.644 Base-Backbone interact. energy: -1.349 local terms energy: -107.394740 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -163.296565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.296565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.296565 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.248 local terms energy: -107.424767 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -172.151418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.151418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.151418 (E_RNA) where: Base-Base interactions energy: -59.294 where: short stacking energy: -48.346 Base-Backbone interact. energy: -0.306 local terms energy: -112.552191 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -589.553447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553447 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -159.961 Base-Backbone interact. energy: 1.197 local terms energy: -192.528678 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.018 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -585.904364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904364 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -176.490 Base-Backbone interact. energy: -0.620 local terms energy: -208.817280 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -496.533130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.533130 (E_RNA) where: Base-Base interactions energy: -321.653 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.371 local terms energy: -174.509807 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -46.046 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -480.247667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247667 (E_RNA) where: Base-Base interactions energy: -302.053 where: short stacking energy: -125.654 Base-Backbone interact. energy: 0.072 local terms energy: -178.266890 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -492.302435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302435 (E_RNA) where: Base-Base interactions energy: -315.004 where: short stacking energy: -127.147 Base-Backbone interact. energy: 2.208 local terms energy: -179.505720 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -438.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.957595 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -117.203 Base-Backbone interact. energy: -1.135 local terms energy: -157.738115 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -356.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.257994 (E_RNA) where: Base-Base interactions energy: -212.247 where: short stacking energy: -98.297 Base-Backbone interact. energy: -1.626 local terms energy: -142.384320 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -20.740 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -164.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.832353 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -46.484 Base-Backbone interact. energy: 1.561 local terms energy: -111.353209 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -159.258576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.258576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.258576 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -49.962 Base-Backbone interact. energy: 0.214 local terms energy: -91.418635 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -150.849105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.849105 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -37.203 Base-Backbone interact. energy: -0.609 local terms energy: -110.362302 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -592.738702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.738702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.738702 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -145.087 Base-Backbone interact. energy: 0.110 local terms energy: -180.843543 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -590.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826825 (E_RNA) where: Base-Base interactions energy: -379.872 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.208 local terms energy: -210.746092 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -515.267776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.267776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267776 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -158.581 Base-Backbone interact. energy: -1.668 local terms energy: -182.217977 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -526.604621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.604621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604621 (E_RNA) where: Base-Base interactions energy: -346.898 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.451 local terms energy: -179.255443 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -479.537909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537909 (E_RNA) where: Base-Base interactions energy: -319.083 where: short stacking energy: -123.374 Base-Backbone interact. energy: -0.184 local terms energy: -160.270503 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -33.047 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -397.999598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.999598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.999598 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.706 local terms energy: -154.260077 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -305.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.007066 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -72.849 Base-Backbone interact. energy: 1.796 local terms energy: -140.062246 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -177.997763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.997763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.997763 (E_RNA) where: Base-Base interactions energy: -73.585 where: short stacking energy: -45.364 Base-Backbone interact. energy: -0.893 local terms energy: -103.519818 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -157.652756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.652756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.652756 (E_RNA) where: Base-Base interactions energy: -43.219 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.867 local terms energy: -113.566309 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -155.207692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.207692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.207692 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.558 local terms energy: -108.555250 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -602.397705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.397705 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -178.107 Base-Backbone interact. energy: -1.065 local terms energy: -219.175923 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -579.604818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604818 (E_RNA) where: Base-Base interactions energy: -393.012 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.079 local terms energy: -186.671374 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -44.734 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -526.743679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743679 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -135.274 Base-Backbone interact. energy: 0.199 local terms energy: -182.619048 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -486.495599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.495599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495599 (E_RNA) where: Base-Base interactions energy: -307.621 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.236 local terms energy: -178.638150 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -457.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.012373 (E_RNA) where: Base-Base interactions energy: -291.147 where: short stacking energy: -118.385 Base-Backbone interact. energy: 0.241 local terms energy: -166.106392 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -414.705112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.705112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.705112 (E_RNA) where: Base-Base interactions energy: -260.702 where: short stacking energy: -121.123 Base-Backbone interact. energy: -1.279 local terms energy: -152.723632 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -285.292677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.292677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292677 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -77.909 Base-Backbone interact. energy: -0.675 local terms energy: -118.496148 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -13.501 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -192.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.159378 (E_RNA) where: Base-Base interactions energy: -74.558 where: short stacking energy: -61.810 Base-Backbone interact. energy: 0.045 local terms energy: -117.646356 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -181.159822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.159822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.159822 (E_RNA) where: Base-Base interactions energy: -66.828 where: short stacking energy: -55.770 Base-Backbone interact. energy: 1.108 local terms energy: -115.439935 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -14.734 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -161.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.544670 (E_RNA) where: Base-Base interactions energy: -72.681 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.747 local terms energy: -89.610823 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -9.709 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.732235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.732235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.732235 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.307 local terms energy: -215.635533 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -67.582 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -551.188095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188095 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.328 local terms energy: -197.415734 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -554.608104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608104 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -140.812 Base-Backbone interact. energy: -1.334 local terms energy: -194.621682 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -474.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619489 (E_RNA) where: Base-Base interactions energy: -303.853 where: short stacking energy: -130.231 Base-Backbone interact. energy: 0.100 local terms energy: -170.866270 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -40.092 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -448.383165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.383165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.383165 (E_RNA) where: Base-Base interactions energy: -278.599 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.643 local terms energy: -169.141834 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.527 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -412.763631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.763631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.763631 (E_RNA) where: Base-Base interactions energy: -259.158 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.753 local terms energy: -152.852415 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -265.339479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.339479 (E_RNA) where: Base-Base interactions energy: -128.077 where: short stacking energy: -65.356 Base-Backbone interact. energy: 0.742 local terms energy: -138.003788 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -188.535183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.535183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.535183 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -56.203 Base-Backbone interact. energy: 0.062 local terms energy: -120.980663 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -8.907 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -158.352675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.352675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.352675 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -38.942 Base-Backbone interact. energy: -1.998 local terms energy: -105.729189 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: 5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -155.057730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.057730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.057730 (E_RNA) where: Base-Base interactions energy: -48.534 where: short stacking energy: -46.881 Base-Backbone interact. energy: 1.950 local terms energy: -108.473153 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -596.919506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.919506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919506 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -182.888 Base-Backbone interact. energy: 0.046 local terms energy: -206.241464 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -65.461 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -543.565748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565748 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.805 local terms energy: -174.412523 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -26.023 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -533.192750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.192750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192750 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -141.387 Base-Backbone interact. energy: -1.498 local terms energy: -167.424010 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -42.711 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -468.012078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.012078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.012078 (E_RNA) where: Base-Base interactions energy: -307.469 where: short stacking energy: -129.029 Base-Backbone interact. energy: -2.487 local terms energy: -158.056390 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -438.163478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.163478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.163478 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.185 local terms energy: -175.248651 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -37.395 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -392.425623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425623 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.408 local terms energy: -146.254206 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -280.548087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.548087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.548087 (E_RNA) where: Base-Base interactions energy: -156.316 where: short stacking energy: -81.730 Base-Backbone interact. energy: 0.318 local terms energy: -124.549740 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -167.082388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.082388 (E_RNA) where: Base-Base interactions energy: -57.240 where: short stacking energy: -52.110 Base-Backbone interact. energy: -0.993 local terms energy: -108.848683 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 5.164 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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -169.840109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.840109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.840109 (E_RNA) where: Base-Base interactions energy: -61.990 where: short stacking energy: -48.407 Base-Backbone interact. energy: -1.494 local terms energy: -106.356211 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: 7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -146.811682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.811682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.811682 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -28.240 Base-Backbone interact. energy: -0.314 local terms energy: -94.691340 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.273095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.273095 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.162 local terms energy: -205.517615 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -546.606341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606341 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.293 local terms energy: -183.337884 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -543.914237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.914237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.914237 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -125.549 Base-Backbone interact. energy: -1.250 local terms energy: -178.025611 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -449.918513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918513 (E_RNA) where: Base-Base interactions energy: -298.110 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.457 local terms energy: -151.351989 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -31.368 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -447.697171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.697171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.697171 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.300 local terms energy: -164.231688 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -427.151459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.151459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.151459 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.456 local terms energy: -177.693202 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -265.922538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.922538 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.901 local terms energy: -126.352957 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -6.382 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -177.362417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.362417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.362417 (E_RNA) where: Base-Base interactions energy: -52.830 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.420 local terms energy: -124.112846 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -178.579064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.579064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.579064 (E_RNA) where: Base-Base interactions energy: -71.343 where: short stacking energy: -38.665 Base-Backbone interact. energy: 0.025 local terms energy: -107.260942 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: 4.935 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -154.444429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.444429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.444429 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -30.256 Base-Backbone interact. energy: -1.835 local terms energy: -104.766734 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -18.474 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -599.414936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414936 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -174.301 Base-Backbone interact. energy: 0.122 local terms energy: -214.099450 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -65.298 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -540.580169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580169 (E_RNA) where: Base-Base interactions energy: -366.270 where: short stacking energy: -160.592 Base-Backbone interact. energy: -1.975 local terms energy: -172.336115 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -51.773 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -549.680682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.680682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680682 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.517 local terms energy: -171.246816 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.927 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -483.262217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262217 (E_RNA) where: Base-Base interactions energy: -310.505 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.516 local terms energy: -173.272910 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -432.194265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.194265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.194265 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.787 local terms energy: -147.491100 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -28.868 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -443.771447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.771447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771447 (E_RNA) where: Base-Base interactions energy: -285.752 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.891 local terms energy: -157.128664 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -14.299 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -262.336924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.336924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.336924 (E_RNA) where: Base-Base interactions energy: -138.359 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.339 local terms energy: -123.639630 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -179.782282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.782282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.782282 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.527 local terms energy: -124.402295 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -11.485 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -169.775166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.775166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.775166 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -53.472 Base-Backbone interact. energy: -1.262 local terms energy: -110.190173 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -153.764990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.764990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.764990 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.648 local terms energy: -114.136168 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -601.720075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720075 (E_RNA) where: Base-Base interactions energy: -395.865 where: short stacking energy: -184.652 Base-Backbone interact. energy: -0.120 local terms energy: -205.734424 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -65.740 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -542.624618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.624618 (E_RNA) where: Base-Base interactions energy: -355.664 where: short stacking energy: -136.601 Base-Backbone interact. energy: -0.342 local terms energy: -186.619036 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.051 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -536.347243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347243 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -135.745 Base-Backbone interact. energy: -0.538 local terms energy: -182.298812 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -486.147309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.147309 (E_RNA) where: Base-Base interactions energy: -307.466 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.434 local terms energy: -178.247815 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -441.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.718972 (E_RNA) where: Base-Base interactions energy: -275.350 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.882 local terms energy: -165.487087 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -401.011019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.011019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.011019 (E_RNA) where: Base-Base interactions energy: -251.811 where: short stacking energy: -99.310 Base-Backbone interact. energy: -1.655 local terms energy: -147.545651 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -21.307 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -274.336334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.336334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.336334 (E_RNA) where: Base-Base interactions energy: -153.233 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.780 local terms energy: -120.323169 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -176.282339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.282339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.282339 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.447 local terms energy: -120.559840 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.896 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -165.796504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.796504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.796504 (E_RNA) where: Base-Base interactions energy: -47.182 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.652 local terms energy: -117.962180 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -2.175 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -148.965850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.965850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.965850 (E_RNA) where: Base-Base interactions energy: -43.768 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.366 local terms energy: -104.832771 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.147754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147754 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.055 local terms energy: -213.669136 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -571.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172764 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.645 local terms energy: -188.211908 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -37.432 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -41.869 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -545.460567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460567 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.567 local terms energy: -183.779212 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -475.175337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.175337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.175337 (E_RNA) where: Base-Base interactions energy: -308.951 where: short stacking energy: -124.830 Base-Backbone interact. energy: 1.340 local terms energy: -167.564905 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -471.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.276565 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.207 local terms energy: -162.723181 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -394.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.436497 (E_RNA) where: Base-Base interactions energy: -242.987 where: short stacking energy: -103.957 Base-Backbone interact. energy: -0.407 local terms energy: -151.042305 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -291.276057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.276057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.276057 (E_RNA) where: Base-Base interactions energy: -154.502 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.571 local terms energy: -136.203854 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -186.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.518363 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -44.812 Base-Backbone interact. energy: -3.168 local terms energy: -129.027878 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -8.294 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: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -170.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.594819 (E_RNA) where: Base-Base interactions energy: -46.468 where: short stacking energy: -41.646 Base-Backbone interact. energy: 0.282 local terms energy: -124.408612 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -143.954465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954465 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -40.147 Base-Backbone interact. energy: 0.043 local terms energy: -102.858645 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.368 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -602.120867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120867 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.635 local terms energy: -203.770062 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -60.458 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: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -534.590461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.590461 (E_RNA) where: Base-Base interactions energy: -346.132 where: short stacking energy: -136.096 Base-Backbone interact. energy: -2.227 local terms energy: -186.231312 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -535.693184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.693184 (E_RNA) where: Base-Base interactions energy: -355.977 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.960 local terms energy: -178.755934 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -484.257177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257177 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -139.462 Base-Backbone interact. energy: 1.526 local terms energy: -171.174443 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -474.142374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142374 (E_RNA) where: Base-Base interactions energy: -305.893 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.360 local terms energy: -167.889817 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -390.509332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509332 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.606 local terms energy: -144.962398 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -302.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872019 (E_RNA) where: Base-Base interactions energy: -170.226 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.252 local terms energy: -132.393894 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -15.943 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -166.252020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.252020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252020 (E_RNA) where: Base-Base interactions energy: -59.751 where: short stacking energy: -42.459 Base-Backbone interact. energy: -0.781 local terms energy: -105.719738 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.916 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -189.140880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.140880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.140880 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.785 local terms energy: -106.405397 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.254 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -150.489369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.489369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.489369 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -29.982 Base-Backbone interact. energy: 1.398 local terms energy: -110.713827 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.505 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: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.555683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.555683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555683 (E_RNA) where: Base-Base interactions energy: -401.643 where: short stacking energy: -185.070 Base-Backbone interact. energy: -1.896 local terms energy: -207.016175 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -532.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420845 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -143.523 Base-Backbone interact. energy: 1.081 local terms energy: -184.181174 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -504.239489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.239489 (E_RNA) where: Base-Base interactions energy: -331.546 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.151 local terms energy: -172.542920 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -35.897 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: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -485.693158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.693158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693158 (E_RNA) where: Base-Base interactions energy: -306.988 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.592 local terms energy: -178.112978 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -451.330837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.330837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.330837 (E_RNA) where: Base-Base interactions energy: -277.668 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.319 local terms energy: -173.343430 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -36.548 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -390.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.469571 (E_RNA) where: Base-Base interactions energy: -249.790 where: short stacking energy: -98.062 Base-Backbone interact. energy: -1.152 local terms energy: -139.527728 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -295.331239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.331239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.331239 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.433 local terms energy: -136.743900 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -163.553361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.553361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.553361 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -42.411 Base-Backbone interact. energy: 2.159 local terms energy: -101.518284 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: 5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -166.768102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.768102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768102 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -24.635 Base-Backbone interact. energy: -0.377 local terms energy: -120.356617 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -18.902 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -144.284605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.284605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.284605 (E_RNA) where: Base-Base interactions energy: -40.362 where: short stacking energy: -38.348 Base-Backbone interact. energy: 0.099 local terms energy: -104.021920 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: 7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -595.313320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.313320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313320 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -187.783 Base-Backbone interact. energy: -0.036 local terms energy: -213.325488 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -66.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -551.814093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.814093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814093 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -154.501 Base-Backbone interact. energy: 1.763 local terms energy: -176.518679 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -516.043548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043548 (E_RNA) where: Base-Base interactions energy: -336.957 where: short stacking energy: -135.035 Base-Backbone interact. energy: -2.371 local terms energy: -176.716243 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -42.891 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -461.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.576435 (E_RNA) where: Base-Base interactions energy: -291.959 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.430 local terms energy: -169.187729 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -487.433492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.433492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433492 (E_RNA) where: Base-Base interactions energy: -312.382 where: short stacking energy: -128.660 Base-Backbone interact. energy: -1.890 local terms energy: -173.162121 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -38.154 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -391.661539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661539 (E_RNA) where: Base-Base interactions energy: -254.737 where: short stacking energy: -108.387 Base-Backbone interact. energy: -1.755 local terms energy: -135.169097 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -283.202025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202025 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -72.950 Base-Backbone interact. energy: 0.609 local terms energy: -122.015961 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -10.807 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -164.634184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.634184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.634184 (E_RNA) where: Base-Base interactions energy: -63.866 where: short stacking energy: -34.166 Base-Backbone interact. energy: -1.202 local terms energy: -99.565337 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -161.910180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.910180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.910180 (E_RNA) where: Base-Base interactions energy: -53.053 where: short stacking energy: -42.276 Base-Backbone interact. energy: -1.376 local terms energy: -107.481016 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.388 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -150.858419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.858419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.858419 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.922 local terms energy: -107.829786 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 3.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -568.385814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385814 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -151.078 Base-Backbone interact. energy: 1.676 local terms energy: -182.496748 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -583.398930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398930 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.430 local terms energy: -214.308067 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -508.919502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.919502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.919502 (E_RNA) where: Base-Base interactions energy: -338.251 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.249 local terms energy: -170.420115 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -46.094 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -472.513655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.513655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513655 (E_RNA) where: Base-Base interactions energy: -299.608 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.125 local terms energy: -172.780012 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -41.234 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -419.564412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.564412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.564412 (E_RNA) where: Base-Base interactions energy: -276.470 where: short stacking energy: -112.363 Base-Backbone interact. energy: -0.615 local terms energy: -142.479611 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -455.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.247992 (E_RNA) where: Base-Base interactions energy: -302.076 where: short stacking energy: -129.256 Base-Backbone interact. energy: 0.436 local terms energy: -153.607514 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -310.244622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244622 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.778 local terms energy: -149.544378 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -14.424 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -222.331073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.331073 (E_RNA) where: Base-Base interactions energy: -108.279 where: short stacking energy: -67.925 Base-Backbone interact. energy: 0.574 local terms energy: -114.626537 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -173.669374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.669374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.669374 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.909 local terms energy: -100.510118 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -163.315066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.315066 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -29.323 Base-Backbone interact. energy: -1.932 local terms energy: -122.935554 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -553.913296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.913296 (E_RNA) where: Base-Base interactions energy: -362.920 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.142 local terms energy: -190.851517 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -48.652 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -582.929432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929432 (E_RNA) where: Base-Base interactions energy: -375.500 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.379 local terms energy: -207.050731 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -516.176180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.176180 (E_RNA) where: Base-Base interactions energy: -326.145 where: short stacking energy: -147.086 Base-Backbone interact. energy: -0.349 local terms energy: -189.681756 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -42.559 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -483.979826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.979826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979826 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.092 local terms energy: -169.357822 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -455.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.156396 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.238 local terms energy: -171.902440 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -34.125 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -446.770565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.770565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.770565 (E_RNA) where: Base-Base interactions energy: -291.739 where: short stacking energy: -124.886 Base-Backbone interact. energy: 1.074 local terms energy: -156.104816 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -294.285473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.285473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.285473 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.418 local terms energy: -138.423664 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -17.939 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -248.719090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.719090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.719090 (E_RNA) where: Base-Base interactions energy: -112.994 where: short stacking energy: -53.429 Base-Backbone interact. energy: 0.428 local terms energy: -136.153435 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -163.485164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.485164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.485164 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.211 local terms energy: -111.966302 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -155.900085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900085 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -34.549 Base-Backbone interact. energy: -1.698 local terms energy: -99.614003 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -595.373520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.373520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373520 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -180.073 Base-Backbone interact. energy: -0.051 local terms energy: -209.927295 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -61.361 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -547.553350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.553350 (E_RNA) where: Base-Base interactions energy: -355.340 where: short stacking energy: -145.224 Base-Backbone interact. energy: -1.382 local terms energy: -190.831620 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -487.607346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.607346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607346 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -139.250 Base-Backbone interact. energy: 0.692 local terms energy: -167.613765 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -531.984913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.984913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984913 (E_RNA) where: Base-Base interactions energy: -347.881 where: short stacking energy: -142.923 Base-Backbone interact. energy: -1.149 local terms energy: -182.955123 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -437.947648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.947648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947648 (E_RNA) where: Base-Base interactions energy: -273.106 where: short stacking energy: -121.738 Base-Backbone interact. energy: 0.038 local terms energy: -164.880069 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -434.610471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.610471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.610471 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -115.658 Base-Backbone interact. energy: 2.130 local terms energy: -158.044461 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -285.212770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.212770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.212770 (E_RNA) where: Base-Base interactions energy: -163.135 where: short stacking energy: -70.273 Base-Backbone interact. energy: -1.145 local terms energy: -120.931878 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -263.938467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.938467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.938467 (E_RNA) where: Base-Base interactions energy: -130.301 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.569 local terms energy: -133.068454 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -12.635 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: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -161.202816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.202816 (E_RNA) where: Base-Base interactions energy: -70.520 where: short stacking energy: -47.516 Base-Backbone interact. energy: -0.570 local terms energy: -90.112797 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: 5.850 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -154.007461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.007461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.007461 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.861 local terms energy: -106.430158 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.915 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -588.878799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.878799 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -180.423 Base-Backbone interact. energy: 0.051 local terms energy: -201.885342 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -59.825 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -544.101199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101199 (E_RNA) where: Base-Base interactions energy: -352.130 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.839 local terms energy: -191.132430 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -472.750393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.750393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750393 (E_RNA) where: Base-Base interactions energy: -301.192 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.128 local terms energy: -171.430417 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -519.789948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.789948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789948 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -136.963 Base-Backbone interact. energy: -1.407 local terms energy: -171.866806 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -411.098268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.098268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.098268 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.527 local terms energy: -142.905755 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -446.746223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.746223 (E_RNA) where: Base-Base interactions energy: -287.023 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.573 local terms energy: -159.150334 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -253.440147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.440147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440147 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -72.155 Base-Backbone interact. energy: -1.096 local terms energy: -118.355913 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -10.814 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: 427 Temperature: 1.250000 Total energy: -258.633721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.633721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.633721 (E_RNA) where: Base-Base interactions energy: -134.695 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.041 local terms energy: -123.897984 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -156.359479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.359479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.359479 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.267 local terms energy: -96.975172 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -157.763327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.763327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.763327 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -32.503 Base-Backbone interact. energy: -0.385 local terms energy: -110.243987 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 2.262 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.330647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330647 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -174.685 Base-Backbone interact. energy: -1.083 local terms energy: -205.938256 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -31.122 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -534.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577092 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -145.495 Base-Backbone interact. energy: -1.007 local terms energy: -174.152964 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -497.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.752979 (E_RNA) where: Base-Base interactions energy: -325.130 where: short stacking energy: -137.494 Base-Backbone interact. energy: -0.715 local terms energy: -171.908167 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -37.129 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -474.505473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.505473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.505473 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -126.129 Base-Backbone interact. energy: -0.291 local terms energy: -177.499256 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -425.122425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.122425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.122425 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -112.976 Base-Backbone interact. energy: 2.700 local terms energy: -156.912012 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -447.568326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.568326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.568326 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -122.557 Base-Backbone interact. energy: 0.583 local terms energy: -166.358364 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -290.309274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.309274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.309274 (E_RNA) where: Base-Base interactions energy: -161.134 where: short stacking energy: -77.647 Base-Backbone interact. energy: 2.467 local terms energy: -131.642585 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -258.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.314927 (E_RNA) where: Base-Base interactions energy: -131.787 where: short stacking energy: -64.831 Base-Backbone interact. energy: -0.803 local terms energy: -125.725102 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -21.103 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -170.442642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.442642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.442642 (E_RNA) where: Base-Base interactions energy: -64.179 where: short stacking energy: -57.857 Base-Backbone interact. energy: -2.595 local terms energy: -103.669556 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -162.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.147518 (E_RNA) where: Base-Base interactions energy: -63.779 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.361 local terms energy: -98.007305 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -598.824694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824694 (E_RNA) where: Base-Base interactions energy: -392.011 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.005 local terms energy: -206.809129 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -563.081913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081913 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.830 local terms energy: -179.099110 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -499.240142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.240142 (E_RNA) where: Base-Base interactions energy: -325.783 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.368 local terms energy: -173.088324 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -471.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.553534 (E_RNA) where: Base-Base interactions energy: -289.976 where: short stacking energy: -121.401 Base-Backbone interact. energy: 0.076 local terms energy: -181.652986 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -41.087 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -461.249513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.249513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.249513 (E_RNA) where: Base-Base interactions energy: -311.641 where: short stacking energy: -118.491 Base-Backbone interact. energy: 1.615 local terms energy: -151.223616 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -455.943320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943320 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -122.529 Base-Backbone interact. energy: -1.153 local terms energy: -154.435350 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -287.341552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.341552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.341552 (E_RNA) where: Base-Base interactions energy: -162.139 where: short stacking energy: -69.489 Base-Backbone interact. energy: 0.153 local terms energy: -125.355459 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -14.777 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -274.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.616933 (E_RNA) where: Base-Base interactions energy: -149.982 where: short stacking energy: -84.454 Base-Backbone interact. energy: 1.162 local terms energy: -125.797167 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -166.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.559928 (E_RNA) where: Base-Base interactions energy: -46.738 where: short stacking energy: -45.256 Base-Backbone interact. energy: -0.568 local terms energy: -119.253717 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -181.105297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.105297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.105297 (E_RNA) where: Base-Base interactions energy: -63.128 where: short stacking energy: -52.453 Base-Backbone interact. energy: -0.379 local terms energy: -117.598383 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -597.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884586 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.195 local terms energy: -212.563447 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -558.435253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435253 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.800 local terms energy: -185.132936 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -478.248621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.248621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.248621 (E_RNA) where: Base-Base interactions energy: -310.395 where: short stacking energy: -138.808 Base-Backbone interact. energy: 1.536 local terms energy: -169.389476 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.657 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -476.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.045906 (E_RNA) where: Base-Base interactions energy: -310.679 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.664 local terms energy: -164.702808 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -456.768199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.768199 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.185 local terms energy: -152.195124 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -442.496727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.496727 (E_RNA) where: Base-Base interactions energy: -278.761 where: short stacking energy: -128.935 Base-Backbone interact. energy: 0.797 local terms energy: -164.532296 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -303.729456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.729456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.729456 (E_RNA) where: Base-Base interactions energy: -173.503 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.659 local terms energy: -129.567667 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -267.684789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.684789 (E_RNA) where: Base-Base interactions energy: -131.601 where: short stacking energy: -61.228 Base-Backbone interact. energy: -1.154 local terms energy: -134.930222 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -180.391840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.391840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.391840 (E_RNA) where: Base-Base interactions energy: -72.835 where: short stacking energy: -55.685 Base-Backbone interact. energy: 0.973 local terms energy: -108.529319 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: 1.452 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -170.668225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.668225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.668225 (E_RNA) where: Base-Base interactions energy: -52.831 where: short stacking energy: -39.744 Base-Backbone interact. energy: -0.555 local terms energy: -117.282057 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -599.564783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564783 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.047 local terms energy: -206.388991 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -62.377 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -551.734494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734494 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.257 local terms energy: -192.858212 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -479.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.501645 (E_RNA) where: Base-Base interactions energy: -300.572 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.229 local terms energy: -178.700402 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -21.885 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -504.607674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607674 (E_RNA) where: Base-Base interactions energy: -328.111 where: short stacking energy: -134.362 Base-Backbone interact. energy: 0.277 local terms energy: -176.773857 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -432.334440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.334440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.334440 (E_RNA) where: Base-Base interactions energy: -275.833 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.731 local terms energy: -155.770584 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -24.369 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -462.264803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264803 (E_RNA) where: Base-Base interactions energy: -289.417 where: short stacking energy: -128.494 Base-Backbone interact. energy: 0.033 local terms energy: -172.880870 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -41.132 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: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -298.945129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.945129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.945129 (E_RNA) where: Base-Base interactions energy: -173.016 where: short stacking energy: -88.776 Base-Backbone interact. energy: 0.188 local terms energy: -126.116579 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -269.926515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.926515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.926515 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -68.573 Base-Backbone interact. energy: -1.313 local terms energy: -118.304383 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -172.885381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.885381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.885381 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -43.717 Base-Backbone interact. energy: 0.148 local terms energy: -116.724130 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -155.362817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.362817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.362817 (E_RNA) where: Base-Base interactions energy: -56.559 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.534 local terms energy: -98.269909 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.438967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438967 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.224 local terms energy: -201.452061 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -564.254117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254117 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.525 local terms energy: -195.513717 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -52.790 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -511.504446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504446 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -139.911 Base-Backbone interact. energy: 1.099 local terms energy: -176.450195 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -46.835 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: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -473.995215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.995215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.995215 (E_RNA) where: Base-Base interactions energy: -298.981 where: short stacking energy: -139.665 Base-Backbone interact. energy: -1.474 local terms energy: -173.539650 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -476.371342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.371342 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.121 local terms energy: -176.314052 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -39.590 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -399.173469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173469 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.231 local terms energy: -144.962328 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -24.944 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: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -319.277859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.277859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.277859 (E_RNA) where: Base-Base interactions energy: -181.381 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.187 local terms energy: -138.084415 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -271.476608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.476608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.476608 (E_RNA) where: Base-Base interactions energy: -145.319 where: short stacking energy: -64.403 Base-Backbone interact. energy: -1.174 local terms energy: -124.983945 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -157.082773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.082773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.082773 (E_RNA) where: Base-Base interactions energy: -46.384 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.316 local terms energy: -110.383391 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -164.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.350947 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -44.497 Base-Backbone interact. energy: 0.262 local terms energy: -115.937573 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -602.890852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890852 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -182.777 Base-Backbone interact. energy: -1.514 local terms energy: -211.547105 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -64.129 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -557.540576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540576 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.532 local terms energy: -183.289153 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -513.742761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742761 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.259 local terms energy: -172.636654 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.105 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -462.381833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381833 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.316 local terms energy: -157.421573 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -36.328 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -458.949196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.949196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949196 (E_RNA) where: Base-Base interactions energy: -295.839 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.361 local terms energy: -162.748602 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -35.267 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -393.744310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.744310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.744310 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -106.983 Base-Backbone interact. energy: -0.994 local terms energy: -132.109068 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -328.988042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.988042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988042 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -87.113 Base-Backbone interact. energy: -1.902 local terms energy: -139.988950 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -269.364700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.364700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.364700 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.856 local terms energy: -111.370529 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -151.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.459375 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -45.072 Base-Backbone interact. energy: 0.837 local terms energy: -99.191423 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -159.021684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.021684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.021684 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.545 local terms energy: -104.720609 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: 11.405 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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -564.856592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856592 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.231 local terms energy: -197.813843 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -53.682 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -581.264114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264114 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.310 local terms energy: -196.716921 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -26.891 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -495.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836056 (E_RNA) where: Base-Base interactions energy: -314.784 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.598 local terms energy: -180.453800 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -42.409 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -505.331187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.331187 (E_RNA) where: Base-Base interactions energy: -333.892 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.401 local terms energy: -171.038620 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -436.902669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.902669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.902669 (E_RNA) where: Base-Base interactions energy: -281.686 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.227 local terms energy: -154.989857 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -391.304021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304021 (E_RNA) where: Base-Base interactions energy: -239.287 where: short stacking energy: -92.391 Base-Backbone interact. energy: -0.379 local terms energy: -151.638016 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -288.234064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.234064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.234064 (E_RNA) where: Base-Base interactions energy: -165.487 where: short stacking energy: -90.391 Base-Backbone interact. energy: 2.249 local terms energy: -124.996230 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -14.933 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -340.360850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.360850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.360850 (E_RNA) where: Base-Base interactions energy: -192.060 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.405 local terms energy: -147.895520 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -159.018129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.018129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.018129 (E_RNA) where: Base-Base interactions energy: -60.609 where: short stacking energy: -48.024 Base-Backbone interact. energy: -1.042 local terms energy: -97.367323 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -4.345 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: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -150.492893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.492893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.492893 (E_RNA) where: Base-Base interactions energy: -49.741 where: short stacking energy: -42.790 Base-Backbone interact. energy: -0.432 local terms energy: -100.320081 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -568.621368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.621368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621368 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -152.648 Base-Backbone interact. energy: 0.775 local terms energy: -204.578169 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -51.023 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.984930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984930 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.312 local terms energy: -203.934193 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -29.499 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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -499.196134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.196134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196134 (E_RNA) where: Base-Base interactions energy: -309.029 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.170 local terms energy: -189.996877 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -26.042 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -500.687769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.687769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687769 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -139.992 Base-Backbone interact. energy: -2.172 local terms energy: -167.784388 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -37.108 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -431.239299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.239299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.239299 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -123.838 Base-Backbone interact. energy: -1.072 local terms energy: -159.145051 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -441.731760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.731760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.731760 (E_RNA) where: Base-Base interactions energy: -280.963 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.182 local terms energy: -160.586457 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -288.071495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.071495 (E_RNA) where: Base-Base interactions energy: -162.565 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.213 local terms energy: -125.292807 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -358.210021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.210021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.210021 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.534 local terms energy: -143.052707 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -16.749 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -217.389223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.389223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.389223 (E_RNA) where: Base-Base interactions energy: -86.865 where: short stacking energy: -64.147 Base-Backbone interact. energy: 0.420 local terms energy: -130.943749 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -156.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.938433 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -38.879 Base-Backbone interact. energy: 0.340 local terms energy: -109.006043 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -612.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.800128 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -173.864 Base-Backbone interact. energy: -0.044 local terms energy: -225.921372 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -571.875874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875874 (E_RNA) where: Base-Base interactions energy: -376.923 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.380 local terms energy: -194.572418 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -59.564 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -518.065528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.065528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.065528 (E_RNA) where: Base-Base interactions energy: -343.087 where: short stacking energy: -140.657 Base-Backbone interact. energy: 0.898 local terms energy: -175.877121 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -480.943832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.943832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.943832 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.584 local terms energy: -165.519316 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -456.932368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.932368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.932368 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -119.512 Base-Backbone interact. energy: 0.303 local terms energy: -165.209999 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -34.595 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -418.443860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.443860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.443860 (E_RNA) where: Base-Base interactions energy: -272.516 where: short stacking energy: -102.376 Base-Backbone interact. energy: 3.187 local terms energy: -149.114822 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -375.886718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886718 (E_RNA) where: Base-Base interactions energy: -227.244 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.763 local terms energy: -147.879488 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -297.098904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.098904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.098904 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -89.032 Base-Backbone interact. energy: -1.224 local terms energy: -128.183701 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -175.774021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.774021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.774021 (E_RNA) where: Base-Base interactions energy: -57.530 where: short stacking energy: -47.041 Base-Backbone interact. energy: -1.243 local terms energy: -117.000763 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: 6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -200.270179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.270179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.270179 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -41.820 Base-Backbone interact. energy: -1.831 local terms energy: -116.876111 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923052 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -185.544 Base-Backbone interact. energy: 0.032 local terms energy: -213.906477 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -526.177317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177317 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.833 local terms energy: -175.267953 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -537.289217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289217 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.944 local terms energy: -183.999740 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -484.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450422 (E_RNA) where: Base-Base interactions energy: -308.770 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.328 local terms energy: -175.352242 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -479.883681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.883681 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.295 local terms energy: -173.093627 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -43.152 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -428.229824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.229824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.229824 (E_RNA) where: Base-Base interactions energy: -270.824 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.945 local terms energy: -156.460417 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -26.961 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -370.901116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.901116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901116 (E_RNA) where: Base-Base interactions energy: -228.481 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.329 local terms energy: -142.092012 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -273.478733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478733 (E_RNA) where: Base-Base interactions energy: -133.460 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.629 local terms energy: -139.389534 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -176.513270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.513270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.513270 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.539 local terms energy: -107.731740 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -8.044 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -149.478091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.478091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.478091 (E_RNA) where: Base-Base interactions energy: -62.333 where: short stacking energy: -51.692 Base-Backbone interact. energy: 0.159 local terms energy: -87.304313 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 4.500 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -615.924602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.924602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.924602 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -179.476 Base-Backbone interact. energy: -0.004 local terms energy: -217.943765 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -536.890834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890834 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -135.633 Base-Backbone interact. energy: -1.011 local terms energy: -170.505275 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -522.750978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.750978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.750978 (E_RNA) where: Base-Base interactions energy: -350.532 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.577 local terms energy: -171.642663 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -46.762 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -476.210208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.210208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.210208 (E_RNA) where: Base-Base interactions energy: -321.120 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.128 local terms energy: -154.962685 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -462.325543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.325543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.325543 (E_RNA) where: Base-Base interactions energy: -288.042 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.506 local terms energy: -173.778101 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -42.508 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -420.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.088941 (E_RNA) where: Base-Base interactions energy: -275.007 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.989 local terms energy: -144.093155 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -23.448 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -366.196826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.196826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.196826 (E_RNA) where: Base-Base interactions energy: -217.142 where: short stacking energy: -101.832 Base-Backbone interact. energy: 0.602 local terms energy: -149.657105 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.671 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: 438 Temperature: 1.250000 Total energy: -263.594783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594783 (E_RNA) where: Base-Base interactions energy: -134.607 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.263 local terms energy: -128.724112 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -169.142284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.142284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.142284 (E_RNA) where: Base-Base interactions energy: -46.386 where: short stacking energy: -34.934 Base-Backbone interact. energy: -0.453 local terms energy: -122.303547 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: 6.007 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -160.716878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.716878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.716878 (E_RNA) where: Base-Base interactions energy: -55.939 where: short stacking energy: -44.294 Base-Backbone interact. energy: -1.028 local terms energy: -103.749574 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -596.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006022 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.170 local terms energy: -210.756742 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -539.962637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.962637 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -137.016 Base-Backbone interact. energy: 0.576 local terms energy: -199.926417 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -528.380321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380321 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.474 local terms energy: -174.119411 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -474.029029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.029029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029029 (E_RNA) where: Base-Base interactions energy: -303.688 where: short stacking energy: -131.903 Base-Backbone interact. energy: -3.020 local terms energy: -167.320712 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -461.646526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.646526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646526 (E_RNA) where: Base-Base interactions energy: -287.421 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.123 local terms energy: -174.102657 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -453.092105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.092105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.092105 (E_RNA) where: Base-Base interactions energy: -288.285 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.576 local terms energy: -164.231610 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -368.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.017764 (E_RNA) where: Base-Base interactions energy: -212.417 where: short stacking energy: -86.980 Base-Backbone interact. energy: -1.524 local terms energy: -154.076355 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -271.983766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.983766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983766 (E_RNA) where: Base-Base interactions energy: -142.676 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.365 local terms energy: -128.942454 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -221.615480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.615480 (E_RNA) where: Base-Base interactions energy: -118.861 where: short stacking energy: -52.547 Base-Backbone interact. energy: 0.533 local terms energy: -103.288372 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -144.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.638804 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -39.169 Base-Backbone interact. energy: 1.588 local terms energy: -101.247720 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: 3.871 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: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.065951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065951 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.410 local terms energy: -205.446865 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -62.323 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -534.667320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.667320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667320 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.660 local terms energy: -177.142402 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -25.957 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -522.809545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.809545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.809545 (E_RNA) where: Base-Base interactions energy: -349.139 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.793 local terms energy: -172.877441 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -486.480127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.480127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.480127 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -131.642 Base-Backbone interact. energy: -1.021 local terms energy: -174.019384 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -38.048 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: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -467.797871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.797871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.797871 (E_RNA) where: Base-Base interactions energy: -294.788 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.111 local terms energy: -172.898194 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -452.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.042898 (E_RNA) where: Base-Base interactions energy: -282.592 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.592 local terms energy: -168.858994 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -39.098 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -371.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.768722 (E_RNA) where: Base-Base interactions energy: -229.791 where: short stacking energy: -92.873 Base-Backbone interact. energy: -1.665 local terms energy: -140.312588 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -267.230119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.230119 (E_RNA) where: Base-Base interactions energy: -134.243 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.508 local terms energy: -132.479713 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -9.517 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: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -234.554400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.554400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.554400 (E_RNA) where: Base-Base interactions energy: -128.773 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.602 local terms energy: -105.180172 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -161.065835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.065835 (E_RNA) where: Base-Base interactions energy: -42.483 where: short stacking energy: -36.732 Base-Backbone interact. energy: 0.329 local terms energy: -118.911804 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -594.047033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047033 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -174.467 Base-Backbone interact. energy: -1.266 local terms energy: -210.537825 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -532.572175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572175 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.994 local terms energy: -175.416372 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -42.549 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: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -518.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.720675 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.345 local terms energy: -173.596768 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -500.326067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.326067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326067 (E_RNA) where: Base-Base interactions energy: -322.703 where: short stacking energy: -146.611 Base-Backbone interact. energy: 0.545 local terms energy: -178.167814 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -463.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.049864 (E_RNA) where: Base-Base interactions energy: -292.791 where: short stacking energy: -132.522 Base-Backbone interact. energy: 1.386 local terms energy: -171.644802 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -440.455983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.455983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.455983 (E_RNA) where: Base-Base interactions energy: -276.028 where: short stacking energy: -127.127 Base-Backbone interact. energy: -0.175 local terms energy: -164.252586 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -343.725807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.725807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.725807 (E_RNA) where: Base-Base interactions energy: -201.280 where: short stacking energy: -80.409 Base-Backbone interact. energy: 2.294 local terms energy: -144.739192 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -283.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.670528 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -90.410 Base-Backbone interact. energy: -0.287 local terms energy: -125.487589 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -19.213 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -260.416270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.416270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.416270 (E_RNA) where: Base-Base interactions energy: -140.049 where: short stacking energy: -66.553 Base-Backbone interact. energy: -0.853 local terms energy: -119.514274 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -8.313 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -167.939832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939832 (E_RNA) where: Base-Base interactions energy: -72.762 where: short stacking energy: -29.385 Base-Backbone interact. energy: 0.241 local terms energy: -95.418053 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: 7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -584.226202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.226202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.226202 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.110 local terms energy: -191.298355 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -544.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622013 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -141.613 Base-Backbone interact. energy: -1.305 local terms energy: -180.382343 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -45.389 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -537.259770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.259770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259770 (E_RNA) where: Base-Base interactions energy: -353.821 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.806 local terms energy: -182.632846 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -461.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.516424 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.286 local terms energy: -168.704875 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -447.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.615492 (E_RNA) where: Base-Base interactions energy: -272.736 where: short stacking energy: -136.113 Base-Backbone interact. energy: -2.509 local terms energy: -172.370215 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -44.431 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -444.222291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.222291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.222291 (E_RNA) where: Base-Base interactions energy: -287.161 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.674 local terms energy: -156.387442 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -28.581 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -369.931780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.931780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.931780 (E_RNA) where: Base-Base interactions energy: -226.650 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.316 local terms energy: -142.965689 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -266.271973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.271973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.271973 (E_RNA) where: Base-Base interactions energy: -138.572 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.407 local terms energy: -127.293058 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -266.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.519490 (E_RNA) where: Base-Base interactions energy: -146.815 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.158 local terms energy: -119.546332 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -179.650113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.650113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.650113 (E_RNA) where: Base-Base interactions energy: -86.586 where: short stacking energy: -45.766 Base-Backbone interact. energy: -0.821 local terms energy: -92.243257 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 4.321 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -599.102247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102247 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -180.799 Base-Backbone interact. energy: -0.155 local terms energy: -210.499113 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -64.240 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -549.773228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.773228 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -142.792 Base-Backbone interact. energy: -1.053 local terms energy: -185.319827 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -43.322 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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -533.652799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652799 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.905 local terms energy: -182.538864 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -41.959 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -462.679439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679439 (E_RNA) where: Base-Base interactions energy: -298.377 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.385 local terms energy: -163.917571 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -462.857332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.857332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.857332 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.186 local terms energy: -163.331635 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -457.088745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.088745 (E_RNA) where: Base-Base interactions energy: -296.791 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.046 local terms energy: -160.343617 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -32.357 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -355.499300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499300 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -91.790 Base-Backbone interact. energy: 0.569 local terms energy: -145.519222 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -271.543153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.543153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.543153 (E_RNA) where: Base-Base interactions energy: -155.350 where: short stacking energy: -83.785 Base-Backbone interact. energy: 0.992 local terms energy: -117.185191 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -248.162280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.162280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.162280 (E_RNA) where: Base-Base interactions energy: -134.166 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.398 local terms energy: -113.598183 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -10.102 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: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -146.666759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.666759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.666759 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -44.987 Base-Backbone interact. energy: 2.292 local terms energy: -103.258387 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: 2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -597.992460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992460 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.006 local terms energy: -203.031142 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -535.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.578525 (E_RNA) where: Base-Base interactions energy: -357.884 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.559 local terms energy: -177.135567 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.229 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: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -527.293963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293963 (E_RNA) where: Base-Base interactions energy: -345.092 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.493 local terms energy: -181.709554 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -52.331 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -476.340346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.340346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.340346 (E_RNA) where: Base-Base interactions energy: -302.301 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.312 local terms energy: -173.727230 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -444.503814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.503814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.503814 (E_RNA) where: Base-Base interactions energy: -285.588 where: short stacking energy: -125.108 Base-Backbone interact. energy: -0.137 local terms energy: -158.778626 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -416.065388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.065388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065388 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -105.788 Base-Backbone interact. energy: 0.278 local terms energy: -154.503764 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -358.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.221920 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.102 local terms energy: -126.008003 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -12.953 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -276.756029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.756029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.756029 (E_RNA) where: Base-Base interactions energy: -138.046 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.120 local terms energy: -138.590370 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -20.512 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: 444 Temperature: 1.300000 Total energy: -228.814655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.814655 (E_RNA) where: Base-Base interactions energy: -124.625 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.625 local terms energy: -103.564617 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -151.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.504318 (E_RNA) where: Base-Base interactions energy: -51.145 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.305 local terms energy: -100.053848 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: 2.037 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: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.971366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.971366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971366 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -181.172 Base-Backbone interact. energy: -0.240 local terms energy: -201.132602 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -563.631865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631865 (E_RNA) where: Base-Base interactions energy: -373.702 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.323 local terms energy: -189.606874 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -511.193141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.193141 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.735 local terms energy: -169.007780 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -471.821213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.821213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.821213 (E_RNA) where: Base-Base interactions energy: -296.428 where: short stacking energy: -124.255 Base-Backbone interact. energy: -1.316 local terms energy: -174.077397 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -436.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.256604 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -122.715 Base-Backbone interact. energy: 0.002 local terms energy: -158.917795 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -426.867883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.867883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.867883 (E_RNA) where: Base-Base interactions energy: -275.907 where: short stacking energy: -120.051 Base-Backbone interact. energy: -1.129 local terms energy: -149.831674 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.736 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -377.327065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327065 (E_RNA) where: Base-Base interactions energy: -227.110 where: short stacking energy: -99.003 Base-Backbone interact. energy: 0.816 local terms energy: -151.033267 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -26.950 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: 445 Temperature: 1.250000 Total energy: -268.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.053113 (E_RNA) where: Base-Base interactions energy: -133.780 where: short stacking energy: -73.142 Base-Backbone interact. energy: 0.359 local terms energy: -134.632070 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -14.044 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -263.951114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.951114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.951114 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -72.750 Base-Backbone interact. energy: 0.061 local terms energy: -121.930540 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -166.761964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.761964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.761964 (E_RNA) where: Base-Base interactions energy: -55.433 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.837 local terms energy: -110.491984 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: 5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.013018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.013018 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -179.624 Base-Backbone interact. energy: 0.372 local terms energy: -206.019554 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -61.778 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -546.528293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528293 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.907 local terms energy: -183.064806 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -518.341428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341428 (E_RNA) where: Base-Base interactions energy: -352.395 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.047 local terms energy: -165.900102 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -483.630076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.630076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.630076 (E_RNA) where: Base-Base interactions energy: -313.742 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.110 local terms energy: -169.777463 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -451.602105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.602105 (E_RNA) where: Base-Base interactions energy: -282.923 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.147 local terms energy: -168.531642 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -40.580 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -385.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.783015 (E_RNA) where: Base-Base interactions energy: -227.507 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.792 local terms energy: -157.483946 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -28.197 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -353.538841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.538841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.538841 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -92.132 Base-Backbone interact. energy: 2.798 local terms energy: -137.371231 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -18.185 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: 446 Temperature: 1.250000 Total energy: -267.683882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.683882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.683882 (E_RNA) where: Base-Base interactions energy: -148.657 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.021 local terms energy: -119.005722 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -257.062368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062368 (E_RNA) where: Base-Base interactions energy: -135.994 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.819 local terms energy: -120.249316 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -151.673483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.673483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.673483 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -34.918 Base-Backbone interact. energy: -1.102 local terms energy: -86.062184 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: 6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -602.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731799 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -180.933 Base-Backbone interact. energy: -0.027 local terms energy: -214.542562 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -549.279218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.279218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.279218 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -149.870 Base-Backbone interact. energy: 2.189 local terms energy: -177.820478 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -531.510949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510949 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.538 local terms energy: -160.474258 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -470.408922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.408922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.408922 (E_RNA) where: Base-Base interactions energy: -296.047 where: short stacking energy: -113.689 Base-Backbone interact. energy: -0.747 local terms energy: -173.614077 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -40.095 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -484.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643975 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.638 local terms energy: -184.294936 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -352.548398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.548398 (E_RNA) where: Base-Base interactions energy: -205.016 where: short stacking energy: -85.669 Base-Backbone interact. energy: -2.255 local terms energy: -145.277464 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -369.940176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.940176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.940176 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.466 local terms energy: -147.167765 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -259.207770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.207770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.207770 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -61.435 Base-Backbone interact. energy: 1.369 local terms energy: -128.485787 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -7.554 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: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -226.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.261230 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -48.171 Base-Backbone interact. energy: 4.726 local terms energy: -126.079483 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: 4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -157.456741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.456741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.456741 (E_RNA) where: Base-Base interactions energy: -53.841 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.748 local terms energy: -102.867428 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -608.339956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339956 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -181.713 Base-Backbone interact. energy: -0.040 local terms energy: -207.652047 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -62.760 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -549.241584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.241584 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -150.067 Base-Backbone interact. energy: 0.156 local terms energy: -176.611008 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -527.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863476 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.302 local terms energy: -171.494714 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -476.964405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964405 (E_RNA) where: Base-Base interactions energy: -321.075 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.354 local terms energy: -155.534722 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.166 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: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -450.822859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.822859 (E_RNA) where: Base-Base interactions energy: -284.488 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.148 local terms energy: -166.186799 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -42.084 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -383.396311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.396311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.396311 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.490 local terms energy: -144.037828 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -21.266 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -358.991788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.991788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.991788 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -92.742 Base-Backbone interact. energy: 0.874 local terms energy: -145.536440 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -21.589 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -273.105310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.105310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.105310 (E_RNA) where: Base-Base interactions energy: -144.888 where: short stacking energy: -76.589 Base-Backbone interact. energy: 0.091 local terms energy: -128.308857 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -17.769 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -211.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.182620 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -41.504 Base-Backbone interact. energy: -2.314 local terms energy: -106.548926 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: 3.670 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -164.351779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.351779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.351779 (E_RNA) where: Base-Base interactions energy: -81.650 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.987 local terms energy: -81.714006 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -598.034175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034175 (E_RNA) where: Base-Base interactions energy: -389.976 where: short stacking energy: -178.213 Base-Backbone interact. energy: 0.449 local terms energy: -208.506829 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -68.095 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -552.728179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728179 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -147.680 Base-Backbone interact. energy: 0.342 local terms energy: -194.136449 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -534.803480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803480 (E_RNA) where: Base-Base interactions energy: -364.986 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.922 local terms energy: -168.896126 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -460.093960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.093960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.093960 (E_RNA) where: Base-Base interactions energy: -281.637 where: short stacking energy: -117.323 Base-Backbone interact. energy: 0.028 local terms energy: -178.485519 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -28.598 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -439.211094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.211094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.211094 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.601 local terms energy: -151.510749 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -30.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -402.261990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.261990 (E_RNA) where: Base-Base interactions energy: -257.069 where: short stacking energy: -119.910 Base-Backbone interact. energy: 0.825 local terms energy: -146.018014 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -348.835591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.835591 (E_RNA) where: Base-Base interactions energy: -204.461 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.895 local terms energy: -143.479141 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -287.142905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.142905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.142905 (E_RNA) where: Base-Base interactions energy: -165.498 where: short stacking energy: -61.903 Base-Backbone interact. energy: 0.039 local terms energy: -121.684265 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -256.723935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.723935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.723935 (E_RNA) where: Base-Base interactions energy: -134.091 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.646 local terms energy: -121.987445 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -141.900181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.900181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.900181 (E_RNA) where: Base-Base interactions energy: -40.928 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.108 local terms energy: -100.864002 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -590.272941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.272941 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -181.363 Base-Backbone interact. energy: 0.171 local terms energy: -206.754609 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -549.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708344 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.202 local terms energy: -182.599394 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -472.742050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.742050 (E_RNA) where: Base-Base interactions energy: -299.824 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.387 local terms energy: -172.531392 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -500.207611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.207611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207611 (E_RNA) where: Base-Base interactions energy: -329.766 where: short stacking energy: -132.523 Base-Backbone interact. energy: -1.043 local terms energy: -169.397991 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -447.401547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401547 (E_RNA) where: Base-Base interactions energy: -276.487 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.216 local terms energy: -170.698772 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -32.492 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -390.212821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.212821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212821 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -97.357 Base-Backbone interact. energy: -1.313 local terms energy: -142.801796 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -383.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.641608 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.994 local terms energy: -151.690304 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -268.011308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.011308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.011308 (E_RNA) where: Base-Base interactions energy: -133.399 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.847 local terms energy: -133.765068 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -243.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.730594 (E_RNA) where: Base-Base interactions energy: -123.873 where: short stacking energy: -68.466 Base-Backbone interact. energy: -1.008 local terms energy: -118.849093 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -152.164010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.164010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.164010 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.541 local terms energy: -109.530626 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -602.606413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606413 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.505 local terms energy: -211.317654 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -557.589352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589352 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -137.138 Base-Backbone interact. energy: -1.073 local terms energy: -196.807864 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -44.679 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -489.055666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.055666 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.665 local terms energy: -169.151688 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -537.495467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495467 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -141.995 Base-Backbone interact. energy: 0.666 local terms energy: -180.520558 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -464.064877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.064877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.064877 (E_RNA) where: Base-Base interactions energy: -291.090 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.407 local terms energy: -172.567532 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.239 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -414.710206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.710206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.710206 (E_RNA) where: Base-Base interactions energy: -257.448 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.150 local terms energy: -157.111800 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -363.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.824306 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.955 local terms energy: -134.346258 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -14.869 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: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -262.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.939190 (E_RNA) where: Base-Base interactions energy: -137.478 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.478 local terms energy: -124.982409 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -263.232791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.232791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.232791 (E_RNA) where: Base-Base interactions energy: -154.217 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.032 local terms energy: -108.983228 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -157.072506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.072506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.072506 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -48.649 Base-Backbone interact. energy: -0.453 local terms energy: -95.409043 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -594.860803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860803 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.193 local terms energy: -203.208066 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -564.170781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170781 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -155.070 Base-Backbone interact. energy: 0.477 local terms energy: -192.585366 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -45.457 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -537.373507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.373507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373507 (E_RNA) where: Base-Base interactions energy: -349.050 where: short stacking energy: -138.877 Base-Backbone interact. energy: 1.029 local terms energy: -189.352364 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -482.139372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.139372 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.935 local terms energy: -168.197802 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -471.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544970 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -142.495 Base-Backbone interact. energy: -1.697 local terms energy: -147.335215 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -40.729 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -404.543547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.543547 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.361 local terms energy: -144.993278 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -26.229 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -358.479813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.479813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.479813 (E_RNA) where: Base-Base interactions energy: -215.184 where: short stacking energy: -91.408 Base-Backbone interact. energy: -1.216 local terms energy: -142.079574 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -23.324 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -302.271849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.271849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.271849 (E_RNA) where: Base-Base interactions energy: -167.759 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.231 local terms energy: -134.281389 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -13.616 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -248.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.810381 (E_RNA) where: Base-Base interactions energy: -142.656 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.012 local terms energy: -106.141912 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -157.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.939399 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.630 local terms energy: -103.731369 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -585.845706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.845706 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.116 local terms energy: -206.277888 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -537.687148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687148 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.411 local terms energy: -186.196902 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -540.030330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.030330 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.164 local terms energy: -180.546502 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -464.339509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.339509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.339509 (E_RNA) where: Base-Base interactions energy: -300.749 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.192 local terms energy: -163.398794 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -436.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.860670 (E_RNA) where: Base-Base interactions energy: -279.154 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.484 local terms energy: -157.222743 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -33.571 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -370.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.192027 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.125 local terms energy: -138.722909 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -379.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.795723 (E_RNA) where: Base-Base interactions energy: -240.347 where: short stacking energy: -93.909 Base-Backbone interact. energy: -1.165 local terms energy: -138.283696 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -25.040 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: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -260.914819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.914819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914819 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -59.007 Base-Backbone interact. energy: -1.394 local terms energy: -118.454166 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -294.125679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.125679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.125679 (E_RNA) where: Base-Base interactions energy: -166.377 where: short stacking energy: -71.684 Base-Backbone interact. energy: -1.048 local terms energy: -126.700060 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -10.901 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -156.341534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.341534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341534 (E_RNA) where: Base-Base interactions energy: -56.690 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.202 local terms energy: -99.449228 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -11.289 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -591.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563026 (E_RNA) where: Base-Base interactions energy: -383.031 where: short stacking energy: -171.369 Base-Backbone interact. energy: -1.313 local terms energy: -207.219419 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -63.095 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -559.470701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.470701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470701 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.204 local terms energy: -194.416815 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -534.223251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.223251 (E_RNA) where: Base-Base interactions energy: -350.215 where: short stacking energy: -136.033 Base-Backbone interact. energy: -1.293 local terms energy: -182.715277 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -447.852697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.852697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.852697 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -129.172 Base-Backbone interact. energy: -2.573 local terms energy: -159.271438 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -382.642601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.642601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.642601 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.610 local terms energy: -151.129422 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -433.592397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.592397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.592397 (E_RNA) where: Base-Base interactions energy: -275.708 where: short stacking energy: -121.272 Base-Backbone interact. energy: -0.260 local terms energy: -157.623879 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -31.865 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -355.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.651231 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.665 local terms energy: -136.906818 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -255.582765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.582765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.582765 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -76.199 Base-Backbone interact. energy: 2.183 local terms energy: -111.770355 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -253.976065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.976065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.976065 (E_RNA) where: Base-Base interactions energy: -131.282 where: short stacking energy: -63.091 Base-Backbone interact. energy: -0.348 local terms energy: -122.346138 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -150.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.778918 (E_RNA) where: Base-Base interactions energy: -53.467 where: short stacking energy: -50.456 Base-Backbone interact. energy: 2.279 local terms energy: -99.590682 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -597.902372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.902372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902372 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -175.984 Base-Backbone interact. energy: -0.616 local terms energy: -202.482185 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -60.524 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -563.911135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.911135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911135 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -152.687 Base-Backbone interact. energy: 0.556 local terms energy: -194.338883 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -526.544847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544847 (E_RNA) where: Base-Base interactions energy: -351.960 where: short stacking energy: -143.189 Base-Backbone interact. energy: -1.124 local terms energy: -173.460989 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -42.367 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -472.597836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.597836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597836 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -133.215 Base-Backbone interact. energy: -1.524 local terms energy: -176.891949 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -43.038 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -392.723470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723470 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -99.190 Base-Backbone interact. energy: -1.049 local terms energy: -159.162044 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -441.424366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.424366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.424366 (E_RNA) where: Base-Base interactions energy: -279.422 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.523 local terms energy: -161.478563 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -33.535 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -347.671174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671174 (E_RNA) where: Base-Base interactions energy: -214.262 where: short stacking energy: -97.931 Base-Backbone interact. energy: -0.333 local terms energy: -133.076085 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -288.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.585074 (E_RNA) where: Base-Base interactions energy: -161.670 where: short stacking energy: -75.806 Base-Backbone interact. energy: -1.000 local terms energy: -125.915108 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -5.091 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -231.222037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.222037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.222037 (E_RNA) where: Base-Base interactions energy: -118.486 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.264 local terms energy: -112.472121 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -165.682109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.682109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.682109 (E_RNA) where: Base-Base interactions energy: -52.716 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.915 local terms energy: -112.050919 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -590.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187807 (E_RNA) where: Base-Base interactions energy: -380.168 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.341 local terms energy: -209.679165 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -61.564 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -565.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491754 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.233 local terms energy: -184.216816 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -45.268 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -569.454677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.454677 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.915 local terms energy: -184.855223 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -473.077321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.077321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.077321 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.201 local terms energy: -165.892988 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -448.243207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.243207 (E_RNA) where: Base-Base interactions energy: -281.113 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.456 local terms energy: -167.586433 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -35.095 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -394.909703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.909703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.909703 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -98.430 Base-Backbone interact. energy: -0.499 local terms energy: -154.233771 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -316.210612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.210612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.210612 (E_RNA) where: Base-Base interactions energy: -184.469 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.281 local terms energy: -131.460562 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -24.303 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -238.076865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.076865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.076865 (E_RNA) where: Base-Base interactions energy: -123.243 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.542 local terms energy: -114.291723 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -269.041723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.041723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.041723 (E_RNA) where: Base-Base interactions energy: -134.363 where: short stacking energy: -73.751 Base-Backbone interact. energy: 1.480 local terms energy: -136.158110 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -10.805 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -156.081803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.081803 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -37.599 Base-Backbone interact. energy: 0.838 local terms energy: -109.632256 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.460 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -592.860092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860092 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -180.216 Base-Backbone interact. energy: -0.923 local terms energy: -207.427353 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -572.353596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.353596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353596 (E_RNA) where: Base-Base interactions energy: -391.110 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.271 local terms energy: -180.972795 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -549.119342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.119342 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.811 local terms energy: -188.639302 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -52.007 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -474.778006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.778006 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -134.533 Base-Backbone interact. energy: 0.402 local terms energy: -169.720192 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -474.064525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.064525 (E_RNA) where: Base-Base interactions energy: -305.611 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.083 local terms energy: -168.370841 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -339.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.412589 (E_RNA) where: Base-Base interactions energy: -209.426 where: short stacking energy: -89.983 Base-Backbone interact. energy: -1.057 local terms energy: -128.929613 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -340.772896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.772896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.772896 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -84.066 Base-Backbone interact. energy: 1.542 local terms energy: -139.678260 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -271.699996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.699996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.699996 (E_RNA) where: Base-Base interactions energy: -141.760 where: short stacking energy: -76.306 Base-Backbone interact. energy: 0.264 local terms energy: -130.203834 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -224.823730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.823730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.823730 (E_RNA) where: Base-Base interactions energy: -123.277 where: short stacking energy: -65.808 Base-Backbone interact. energy: -1.209 local terms energy: -100.337953 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -141.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.994951 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -34.247 Base-Backbone interact. energy: 0.812 local terms energy: -96.100154 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: 5.402 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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.957083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957083 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.127 local terms energy: -213.856902 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -562.804645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804645 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -157.595 Base-Backbone interact. energy: -1.006 local terms energy: -191.781907 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -493.820908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.820908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820908 (E_RNA) where: Base-Base interactions energy: -314.331 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.348 local terms energy: -179.141298 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -512.468864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468864 (E_RNA) where: Base-Base interactions energy: -332.903 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.697 local terms energy: -178.868208 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -475.182354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.182354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.182354 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.106 local terms energy: -174.289564 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -378.325158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.325158 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -94.641 Base-Backbone interact. energy: -1.038 local terms energy: -130.475114 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -353.216411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.216411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216411 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.338 local terms energy: -144.526683 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -256.888945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.888945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.888945 (E_RNA) where: Base-Base interactions energy: -138.491 where: short stacking energy: -61.657 Base-Backbone interact. energy: 2.901 local terms energy: -121.298468 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -215.104304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.104304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.104304 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.173 local terms energy: -112.602109 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -149.660437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.660437 (E_RNA) where: Base-Base interactions energy: -51.893 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.004 local terms energy: -97.762903 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: 4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -598.166341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166341 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -181.785 Base-Backbone interact. energy: -0.304 local terms energy: -197.398188 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -566.194573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194573 (E_RNA) where: Base-Base interactions energy: -362.087 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.175 local terms energy: -203.932810 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -52.317 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -492.288710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288710 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.359 local terms energy: -188.354533 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.871 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -515.430141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.430141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430141 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.351 local terms energy: -170.366813 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -448.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.468036 (E_RNA) where: Base-Base interactions energy: -282.388 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.565 local terms energy: -165.514712 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -364.523860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.523860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.523860 (E_RNA) where: Base-Base interactions energy: -209.954 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.939 local terms energy: -153.630398 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -336.342792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.342792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342792 (E_RNA) where: Base-Base interactions energy: -204.265 where: short stacking energy: -80.571 Base-Backbone interact. energy: -1.681 local terms energy: -130.397116 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -304.957587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957587 (E_RNA) where: Base-Base interactions energy: -179.153 where: short stacking energy: -88.771 Base-Backbone interact. energy: 0.596 local terms energy: -126.400720 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -14.732 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: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -202.262902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.262902 (E_RNA) where: Base-Base interactions energy: -98.090 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.048 local terms energy: -104.125327 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -159.511741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.511741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.511741 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.918 local terms energy: -114.994664 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -591.663630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663630 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.112 local terms energy: -201.740103 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -565.870063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870063 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.615 local terms energy: -180.200133 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -530.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343045 (E_RNA) where: Base-Base interactions energy: -350.778 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.715 local terms energy: -178.850188 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -44.240 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -485.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.476306 (E_RNA) where: Base-Base interactions energy: -325.298 where: short stacking energy: -138.974 Base-Backbone interact. energy: 0.440 local terms energy: -160.618633 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -38.321 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -462.381290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381290 (E_RNA) where: Base-Base interactions energy: -277.816 where: short stacking energy: -122.326 Base-Backbone interact. energy: -2.293 local terms energy: -182.272530 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -403.551125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.551125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.551125 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -117.394 Base-Backbone interact. energy: 2.593 local terms energy: -153.802075 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -349.294428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294428 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -97.756 Base-Backbone interact. energy: -0.459 local terms energy: -147.499018 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -265.678835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.678835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.678835 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -73.063 Base-Backbone interact. energy: -0.263 local terms energy: -118.320090 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -162.831216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.831216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.831216 (E_RNA) where: Base-Base interactions energy: -60.081 where: short stacking energy: -35.445 Base-Backbone interact. energy: -0.910 local terms energy: -101.840204 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -150.493663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.493663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.493663 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -34.159 Base-Backbone interact. energy: -1.243 local terms energy: -113.270772 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: 7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -598.257831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257831 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -190.826 Base-Backbone interact. energy: 0.721 local terms energy: -207.980849 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -565.691487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691487 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.234 local terms energy: -189.202180 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -47.261 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -529.928791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928791 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.642 local terms energy: -183.148048 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -44.665 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -496.055201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.055201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055201 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -131.705 Base-Backbone interact. energy: -1.041 local terms energy: -167.415911 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -440.870534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.870534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.870534 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.195 local terms energy: -159.161818 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -422.186413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.186413 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -110.404 Base-Backbone interact. energy: 1.960 local terms energy: -149.570942 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -343.260731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.260731 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -79.255 Base-Backbone interact. energy: 0.392 local terms energy: -162.439957 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -17.481 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -266.717765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.717765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.717765 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -70.148 Base-Backbone interact. energy: 0.269 local terms energy: -137.154451 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -7.910 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -172.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.601051 (E_RNA) where: Base-Base interactions energy: -70.324 where: short stacking energy: -39.693 Base-Backbone interact. energy: 1.564 local terms energy: -103.841300 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -159.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.607188 (E_RNA) where: Base-Base interactions energy: -54.055 where: short stacking energy: -42.100 Base-Backbone interact. energy: 0.066 local terms energy: -105.617528 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.729 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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -576.973867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973867 (E_RNA) where: Base-Base interactions energy: -376.347 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.172 local terms energy: -200.455058 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -25.623 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -550.835159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.835159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.835159 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.528 local terms energy: -181.780725 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -533.158852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158852 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.849 local terms energy: -181.561035 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -501.338930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338930 (E_RNA) where: Base-Base interactions energy: -328.244 where: short stacking energy: -132.033 Base-Backbone interact. energy: -1.166 local terms energy: -171.929513 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -448.071629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.071629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.071629 (E_RNA) where: Base-Base interactions energy: -290.356 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.751 local terms energy: -156.964308 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -16.162 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -420.116517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.116517 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -90.973 Base-Backbone interact. energy: 1.053 local terms energy: -164.085108 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -359.520751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.520751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.520751 (E_RNA) where: Base-Base interactions energy: -226.963 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.386 local terms energy: -132.171010 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -17.492 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -269.451588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.451588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.451588 (E_RNA) where: Base-Base interactions energy: -144.978 where: short stacking energy: -69.772 Base-Backbone interact. energy: -0.029 local terms energy: -124.445198 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -207.034280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.034280 (E_RNA) where: Base-Base interactions energy: -96.324 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.749 local terms energy: -109.961431 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -169.953794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.953794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.953794 (E_RNA) where: Base-Base interactions energy: -78.477 where: short stacking energy: -35.714 Base-Backbone interact. energy: 1.284 local terms energy: -92.760719 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -599.007407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007407 (E_RNA) where: Base-Base interactions energy: -389.220 where: short stacking energy: -182.158 Base-Backbone interact. energy: -0.015 local terms energy: -209.771740 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -61.880 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -538.522971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522971 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.652 local terms energy: -178.775123 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.500 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -538.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510253 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.273 local terms energy: -176.276141 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -533.341071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.341071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.341071 (E_RNA) where: Base-Base interactions energy: -349.327 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.746 local terms energy: -183.268591 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -426.620852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.620852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.620852 (E_RNA) where: Base-Base interactions energy: -259.989 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.566 local terms energy: -166.065655 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -431.503662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.503662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.503662 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -114.254 Base-Backbone interact. energy: -1.716 local terms energy: -158.497808 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -372.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.470692 (E_RNA) where: Base-Base interactions energy: -227.567 where: short stacking energy: -107.796 Base-Backbone interact. energy: -0.280 local terms energy: -144.623503 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -240.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.089788 (E_RNA) where: Base-Base interactions energy: -116.978 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.315 local terms energy: -122.796454 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -12.601 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -266.732353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.732353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.732353 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.803 local terms energy: -133.169956 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -12.424 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -150.329143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329143 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -31.876 Base-Backbone interact. energy: 0.270 local terms energy: -110.990250 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -604.787883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.787883 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.786 local terms energy: -218.072378 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -61.017 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: 464 Temperature: 0.950000 Total energy: -536.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.057194 (E_RNA) where: Base-Base interactions energy: -347.727 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.134 local terms energy: -188.197015 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -550.866436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866436 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -142.840 Base-Backbone interact. energy: -1.411 local terms energy: -194.486613 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -499.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027367 (E_RNA) where: Base-Base interactions energy: -328.923 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.419 local terms energy: -169.684903 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -459.663338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.663338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.663338 (E_RNA) where: Base-Base interactions energy: -300.129 where: short stacking energy: -125.443 Base-Backbone interact. energy: 1.158 local terms energy: -160.691885 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -418.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.974781 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -119.170 Base-Backbone interact. energy: -1.266 local terms energy: -150.908971 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -367.380676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.380676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.380676 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -103.203 Base-Backbone interact. energy: -0.404 local terms energy: -139.082892 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -240.750361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.750361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.750361 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -67.344 Base-Backbone interact. energy: -0.820 local terms energy: -123.338793 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -9.738 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -270.608879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.608879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.608879 (E_RNA) where: Base-Base interactions energy: -149.650 where: short stacking energy: -74.817 Base-Backbone interact. energy: 0.059 local terms energy: -121.017679 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -153.076672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.076672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.076672 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -36.845 Base-Backbone interact. energy: -1.417 local terms energy: -105.580632 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.581949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.581949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581949 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.080 local terms energy: -212.047628 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -63.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -556.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503227 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -157.663 Base-Backbone interact. energy: -1.568 local terms energy: -190.777966 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -511.671030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671030 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -144.845 Base-Backbone interact. energy: -2.954 local terms energy: -183.802617 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -470.038860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.038860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.038860 (E_RNA) where: Base-Base interactions energy: -305.964 where: short stacking energy: -138.793 Base-Backbone interact. energy: -1.051 local terms energy: -163.023870 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -34.888 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -509.449143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.449143 (E_RNA) where: Base-Base interactions energy: -350.532 where: short stacking energy: -146.404 Base-Backbone interact. energy: 0.428 local terms energy: -159.344681 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -16.519 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -425.498557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.498557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498557 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -118.795 Base-Backbone interact. energy: 0.913 local terms energy: -163.814127 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -414.749036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.749036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.749036 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.137 local terms energy: -149.632593 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -262.886024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.886024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.886024 (E_RNA) where: Base-Base interactions energy: -171.821 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.636 local terms energy: -90.428960 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -5.563 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -263.140825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140825 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -74.480 Base-Backbone interact. energy: -1.840 local terms energy: -125.406924 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -14.921 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -160.055608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.055608 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -51.944 Base-Backbone interact. energy: 0.958 local terms energy: -105.634624 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -608.322111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.322111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322111 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -181.285 Base-Backbone interact. energy: -0.011 local terms energy: -221.862867 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -558.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.534234 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.648 local terms energy: -186.582532 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -482.792512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.792512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792512 (E_RNA) where: Base-Base interactions energy: -313.448 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.104 local terms energy: -169.240408 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -41.459 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: 466 Temperature: 1.050000 Total energy: -507.417334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.417334 (E_RNA) where: Base-Base interactions energy: -327.307 where: short stacking energy: -140.723 Base-Backbone interact. energy: -2.893 local terms energy: -177.216729 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -43.670 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -445.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388154 (E_RNA) where: Base-Base interactions energy: -291.950 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.523 local terms energy: -152.915392 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -495.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782593 (E_RNA) where: Base-Base interactions energy: -326.076 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.048 local terms energy: -169.658709 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -43.102 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -384.443413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.443413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.443413 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.355 local terms energy: -153.759935 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -260.069896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.069896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.069896 (E_RNA) where: Base-Base interactions energy: -134.681 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.281 local terms energy: -125.107886 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -13.359 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -238.809854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809854 (E_RNA) where: Base-Base interactions energy: -119.659 where: short stacking energy: -53.013 Base-Backbone interact. energy: -1.139 local terms energy: -118.012303 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -154.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.576982 (E_RNA) where: Base-Base interactions energy: -45.086 where: short stacking energy: -32.008 Base-Backbone interact. energy: -2.264 local terms energy: -107.227704 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.849801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849801 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.163 local terms energy: -212.958157 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -549.628955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628955 (E_RNA) where: Base-Base interactions energy: -360.761 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.168 local terms energy: -188.699701 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -479.129430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129430 (E_RNA) where: Base-Base interactions energy: -306.572 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.343 local terms energy: -172.213998 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -522.293608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293608 (E_RNA) where: Base-Base interactions energy: -331.902 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.621 local terms energy: -189.770526 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -448.060792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.060792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060792 (E_RNA) where: Base-Base interactions energy: -284.714 where: short stacking energy: -128.867 Base-Backbone interact. energy: -0.166 local terms energy: -163.181667 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -513.087088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.087088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087088 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.324 local terms energy: -176.849691 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -377.898587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.898587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.898587 (E_RNA) where: Base-Base interactions energy: -233.438 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.440 local terms energy: -144.021232 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -280.183285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.183285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.183285 (E_RNA) where: Base-Base interactions energy: -131.648 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.266 local terms energy: -148.268964 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -17.044 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -194.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.281545 (E_RNA) where: Base-Base interactions energy: -81.612 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.364 local terms energy: -112.306347 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: 6.100 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -162.233714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.233714 (E_RNA) where: Base-Base interactions energy: -58.783 where: short stacking energy: -33.517 Base-Backbone interact. energy: 2.597 local terms energy: -106.047265 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: 10.024 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -572.371900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.371900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.371900 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -161.729 Base-Backbone interact. energy: 0.179 local terms energy: -188.258288 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -54.864 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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -587.472958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472958 (E_RNA) where: Base-Base interactions energy: -377.643 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.113 local terms energy: -209.717222 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -63.681 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -508.144866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.144866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144866 (E_RNA) where: Base-Base interactions energy: -337.856 where: short stacking energy: -130.157 Base-Backbone interact. energy: -0.552 local terms energy: -169.736755 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -461.690471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.690471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.690471 (E_RNA) where: Base-Base interactions energy: -297.072 where: short stacking energy: -123.452 Base-Backbone interact. energy: 1.149 local terms energy: -165.767217 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -480.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026293 (E_RNA) where: Base-Base interactions energy: -313.025 where: short stacking energy: -121.699 Base-Backbone interact. energy: -2.330 local terms energy: -164.671552 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -31.363 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -426.643907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.643907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.643907 (E_RNA) where: Base-Base interactions energy: -265.780 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.599 local terms energy: -160.265502 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -403.453812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.453812 (E_RNA) where: Base-Base interactions energy: -243.171 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.123 local terms energy: -160.159745 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -270.736444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.736444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.736444 (E_RNA) where: Base-Base interactions energy: -135.223 where: short stacking energy: -73.802 Base-Backbone interact. energy: 0.627 local terms energy: -136.140647 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -169.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091632 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -42.678 Base-Backbone interact. energy: 1.385 local terms energy: -108.482309 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: 0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -165.627613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.627613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.627613 (E_RNA) where: Base-Base interactions energy: -57.035 where: short stacking energy: -46.176 Base-Backbone interact. energy: -2.053 local terms energy: -106.539752 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -566.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.689194 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.487 local terms energy: -178.047684 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.324 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: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -584.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288974 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.470 local terms energy: -201.936139 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -497.971131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971131 (E_RNA) where: Base-Base interactions energy: -327.908 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.704 local terms energy: -169.359572 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -494.846056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.846056 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -137.281 Base-Backbone interact. energy: -0.545 local terms energy: -163.378440 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -41.895 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: 469 Temperature: 1.100000 Total energy: -502.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.504679 (E_RNA) where: Base-Base interactions energy: -334.176 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.438 local terms energy: -167.890685 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -43.632 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -436.704331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.704331 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -115.283 Base-Backbone interact. energy: -1.326 local terms energy: -155.024344 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -418.171587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.171587 (E_RNA) where: Base-Base interactions energy: -271.191 where: short stacking energy: -113.970 Base-Backbone interact. energy: -0.174 local terms energy: -146.806560 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -28.501 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -262.512959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.512959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.512959 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -71.193 Base-Backbone interact. energy: 0.877 local terms energy: -120.206312 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -175.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.535205 (E_RNA) where: Base-Base interactions energy: -73.732 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.804 local terms energy: -100.999799 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 6.676 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -171.516751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.516751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.516751 (E_RNA) where: Base-Base interactions energy: -60.259 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.600 local terms energy: -110.658351 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.657661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657661 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -166.980 Base-Backbone interact. energy: -2.389 local terms energy: -221.419360 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -548.566397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566397 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -134.136 Base-Backbone interact. energy: 0.856 local terms energy: -186.722420 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -46.467 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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -531.312555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.312555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312555 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -144.853 Base-Backbone interact. energy: -1.754 local terms energy: -175.097859 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -494.084320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084320 (E_RNA) where: Base-Base interactions energy: -319.826 where: short stacking energy: -120.379 Base-Backbone interact. energy: -2.119 local terms energy: -172.139664 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -506.722566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.722566 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.941 local terms energy: -168.245369 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -454.306993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.306993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.306993 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -119.052 Base-Backbone interact. energy: 1.211 local terms energy: -165.185494 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -415.071107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.071107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.071107 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.646 local terms energy: -148.345546 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -262.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.355210 (E_RNA) where: Base-Base interactions energy: -135.910 where: short stacking energy: -74.054 Base-Backbone interact. energy: -0.274 local terms energy: -126.171886 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -174.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.645279 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -40.448 Base-Backbone interact. energy: 0.225 local terms energy: -109.570528 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: 2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -157.644088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.644088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.644088 (E_RNA) where: Base-Base interactions energy: -56.599 where: short stacking energy: -40.942 Base-Backbone interact. energy: -0.527 local terms energy: -100.517577 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: 8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -591.893983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.893983 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.002 local terms energy: -205.678449 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -552.596684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596684 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.030 local terms energy: -181.632921 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -44.661 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: 471 Temperature: 1.000000 Total energy: -521.250657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.250657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.250657 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.233 local terms energy: -170.291696 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -42.856 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -511.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.026305 (E_RNA) where: Base-Base interactions energy: -340.320 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.374 local terms energy: -170.332246 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -44.829 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -485.790750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790750 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.761 local terms energy: -171.053362 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -443.762007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.762007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762007 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.842 local terms energy: -164.724422 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -404.493661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.493661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.493661 (E_RNA) where: Base-Base interactions energy: -262.707 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.221 local terms energy: -141.565775 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -233.692198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.692198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.692198 (E_RNA) where: Base-Base interactions energy: -113.068 where: short stacking energy: -61.787 Base-Backbone interact. energy: -1.015 local terms energy: -119.609746 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -183.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.691264 (E_RNA) where: Base-Base interactions energy: -72.132 where: short stacking energy: -42.757 Base-Backbone interact. energy: -1.049 local terms energy: -110.510666 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -160.080403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.080403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.080403 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -36.775 Base-Backbone interact. energy: 0.116 local terms energy: -120.834077 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -615.662407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.662407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.662407 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -176.254 Base-Backbone interact. energy: -0.002 local terms energy: -215.670931 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -534.379235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379235 (E_RNA) where: Base-Base interactions energy: -342.376 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.541 local terms energy: -191.462961 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -44.993 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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -532.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.650146 (E_RNA) where: Base-Base interactions energy: -350.121 where: short stacking energy: -133.283 Base-Backbone interact. energy: -0.381 local terms energy: -182.147849 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -45.710 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: 472 Temperature: 1.050000 Total energy: -521.556471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.556471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556471 (E_RNA) where: Base-Base interactions energy: -346.976 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.161 local terms energy: -174.419865 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -37.581 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -463.948388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.948388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.948388 (E_RNA) where: Base-Base interactions energy: -291.294 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.404 local terms energy: -172.250868 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -446.463110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.463110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463110 (E_RNA) where: Base-Base interactions energy: -296.079 where: short stacking energy: -113.506 Base-Backbone interact. energy: -1.334 local terms energy: -149.049850 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -397.516897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.516897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516897 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -104.770 Base-Backbone interact. energy: 0.120 local terms energy: -157.584249 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -32.383 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -225.725033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.725033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.725033 (E_RNA) where: Base-Base interactions energy: -103.434 where: short stacking energy: -68.064 Base-Backbone interact. energy: -1.131 local terms energy: -121.159379 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -168.954542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.954542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.954542 (E_RNA) where: Base-Base interactions energy: -48.780 where: short stacking energy: -42.360 Base-Backbone interact. energy: -1.565 local terms energy: -118.609587 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -161.809657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.809657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.809657 (E_RNA) where: Base-Base interactions energy: -48.909 where: short stacking energy: -43.377 Base-Backbone interact. energy: -0.963 local terms energy: -111.937423 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.721 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: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -597.990805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990805 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.045 local terms energy: -205.740589 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -542.552037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.552037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.552037 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.324 local terms energy: -184.697767 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.809 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: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -525.118848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.118848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118848 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -140.536 Base-Backbone interact. energy: 0.053 local terms energy: -175.318939 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -497.306918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306918 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.150 local terms energy: -173.558867 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -460.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.941151 (E_RNA) where: Base-Base interactions energy: -300.955 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.202 local terms energy: -159.783557 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -41.281 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -430.278796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.278796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.278796 (E_RNA) where: Base-Base interactions energy: -288.855 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.744 local terms energy: -140.679810 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -434.557998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.557998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.557998 (E_RNA) where: Base-Base interactions energy: -284.417 where: short stacking energy: -123.745 Base-Backbone interact. energy: -2.669 local terms energy: -147.471882 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -38.077 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -218.513972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.513972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.513972 (E_RNA) where: Base-Base interactions energy: -102.664 where: short stacking energy: -67.340 Base-Backbone interact. energy: 1.579 local terms energy: -117.429340 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -16.995 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -163.888016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.888016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.888016 (E_RNA) where: Base-Base interactions energy: -45.205 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.721 local terms energy: -117.962345 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: 0.363 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -154.669247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669247 (E_RNA) where: Base-Base interactions energy: -56.595 where: short stacking energy: -31.892 Base-Backbone interact. energy: 0.247 local terms energy: -98.321250 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -614.824429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.824429 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.184 local terms energy: -208.697119 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -537.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100657 (E_RNA) where: Base-Base interactions energy: -363.027 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.351 local terms energy: -174.424638 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -520.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331193 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.042 local terms energy: -173.958753 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -504.220643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220643 (E_RNA) where: Base-Base interactions energy: -335.223 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.442 local terms energy: -168.556108 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -465.177035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.177035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177035 (E_RNA) where: Base-Base interactions energy: -301.608 where: short stacking energy: -129.895 Base-Backbone interact. energy: -1.580 local terms energy: -161.989299 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -436.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.226534 (E_RNA) where: Base-Base interactions energy: -281.001 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.287 local terms energy: -154.939157 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -24.474 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -399.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.490751 (E_RNA) where: Base-Base interactions energy: -245.932 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.423 local terms energy: -153.135856 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -24.056 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -228.127513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.127513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.127513 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -52.197 Base-Backbone interact. energy: -1.613 local terms energy: -119.023489 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -164.939642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.939642 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -35.458 Base-Backbone interact. energy: 0.316 local terms energy: -106.094990 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -13.892 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: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -158.404202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.404202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.404202 (E_RNA) where: Base-Base interactions energy: -58.490 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.763 local terms energy: -99.151590 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: 2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.272168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.272168 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -181.239 Base-Backbone interact. energy: -0.148 local terms energy: -216.722943 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -541.631041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.631041 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -153.351 Base-Backbone interact. energy: 0.006 local terms energy: -179.617040 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -43.164 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -541.670017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.670017 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.751 local terms energy: -187.216972 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -26.338 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -508.116739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.116739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116739 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -140.085 Base-Backbone interact. energy: -0.250 local terms energy: -176.672701 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -482.479357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.479357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479357 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.394 local terms energy: -162.075842 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -399.197745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.197745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.197745 (E_RNA) where: Base-Base interactions energy: -250.286 where: short stacking energy: -100.782 Base-Backbone interact. energy: 1.416 local terms energy: -150.326992 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -382.253913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.253913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.253913 (E_RNA) where: Base-Base interactions energy: -233.504 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.763 local terms energy: -147.986531 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -266.999756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.999756 (E_RNA) where: Base-Base interactions energy: -139.432 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.562 local terms energy: -127.005520 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -158.443568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.443568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.443568 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -39.119 Base-Backbone interact. energy: -0.868 local terms energy: -111.536475 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: 4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -173.737273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.737273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.737273 (E_RNA) where: Base-Base interactions energy: -50.503 where: short stacking energy: -43.337 Base-Backbone interact. energy: -0.489 local terms energy: -122.745176 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -6.385 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -598.148515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148515 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -175.835 Base-Backbone interact. energy: -0.057 local terms energy: -211.593567 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -533.764220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764220 (E_RNA) where: Base-Base interactions energy: -356.912 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.519 local terms energy: -176.333202 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.260 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -555.166782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166782 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.640 local terms energy: -185.092063 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -508.317484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.317484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317484 (E_RNA) where: Base-Base interactions energy: -346.413 where: short stacking energy: -144.020 Base-Backbone interact. energy: -1.213 local terms energy: -160.691731 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -29.286 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -473.973324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.973324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973324 (E_RNA) where: Base-Base interactions energy: -309.090 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.228 local terms energy: -164.655930 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -399.445607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.445607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.445607 (E_RNA) where: Base-Base interactions energy: -247.136 where: short stacking energy: -107.263 Base-Backbone interact. energy: -1.772 local terms energy: -150.537445 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -400.115430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.115430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.115430 (E_RNA) where: Base-Base interactions energy: -255.324 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.523 local terms energy: -144.269224 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -267.054097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.054097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.054097 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.668 local terms energy: -118.848591 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -171.907735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.907735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.907735 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -38.920 Base-Backbone interact. energy: -1.407 local terms energy: -105.530723 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -149.196876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.196876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.196876 (E_RNA) where: Base-Base interactions energy: -40.460 where: short stacking energy: -32.136 Base-Backbone interact. energy: 0.204 local terms energy: -108.940990 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: 4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -598.087038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.087038 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.030 local terms energy: -205.164089 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -543.825634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825634 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.202 local terms energy: -184.145158 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -543.696010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696010 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -152.554 Base-Backbone interact. energy: 0.049 local terms energy: -172.112344 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -502.613660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.613660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613660 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.407 local terms energy: -176.474531 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -461.788718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.788718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.788718 (E_RNA) where: Base-Base interactions energy: -286.571 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.663 local terms energy: -174.554291 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -35.310 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -437.580086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.580086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.580086 (E_RNA) where: Base-Base interactions energy: -291.989 where: short stacking energy: -111.396 Base-Backbone interact. energy: -1.693 local terms energy: -143.897635 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -409.707968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.707968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.707968 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -111.758 Base-Backbone interact. energy: 0.513 local terms energy: -147.246968 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -272.153627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.153627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.153627 (E_RNA) where: Base-Base interactions energy: -136.560 where: short stacking energy: -72.899 Base-Backbone interact. energy: 0.515 local terms energy: -136.107660 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -180.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.134727 (E_RNA) where: Base-Base interactions energy: -66.762 where: short stacking energy: -45.213 Base-Backbone interact. energy: -0.171 local terms energy: -113.202296 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -155.869547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.869547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.869547 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -49.611 Base-Backbone interact. energy: 4.878 local terms energy: -97.249962 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: 5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -610.368192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368192 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -182.113 Base-Backbone interact. energy: -0.199 local terms energy: -210.742667 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -548.948031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948031 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.107 local terms energy: -182.474526 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -534.274503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.274503 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.159 local terms energy: -181.688343 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -496.068444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068444 (E_RNA) where: Base-Base interactions energy: -323.363 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.721 local terms energy: -171.984842 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -473.076257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.076257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.076257 (E_RNA) where: Base-Base interactions energy: -298.420 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.244 local terms energy: -174.412192 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -451.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.375859 (E_RNA) where: Base-Base interactions energy: -285.872 where: short stacking energy: -117.922 Base-Backbone interact. energy: 1.881 local terms energy: -167.384938 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -307.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.036178 (E_RNA) where: Base-Base interactions energy: -177.210 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.585 local terms energy: -129.241093 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -363.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.750189 (E_RNA) where: Base-Base interactions energy: -207.979 where: short stacking energy: -94.503 Base-Backbone interact. energy: 0.029 local terms energy: -155.799866 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -24.808 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -177.504336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.504336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.504336 (E_RNA) where: Base-Base interactions energy: -52.528 where: short stacking energy: -37.331 Base-Backbone interact. energy: -0.602 local terms energy: -124.373925 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -1.750 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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -145.548653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.548653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.548653 (E_RNA) where: Base-Base interactions energy: -45.354 where: short stacking energy: -45.101 Base-Backbone interact. energy: -0.615 local terms energy: -99.579827 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -17.022 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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -604.849388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849388 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -181.126 Base-Backbone interact. energy: -0.144 local terms energy: -213.234319 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -62.157 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -551.783789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783789 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.281 local terms energy: -184.685544 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -529.586278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586278 (E_RNA) where: Base-Base interactions energy: -354.976 where: short stacking energy: -143.395 Base-Backbone interact. energy: 0.354 local terms energy: -174.964691 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -522.266517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.266517 (E_RNA) where: Base-Base interactions energy: -348.003 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.379 local terms energy: -173.884159 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -432.934843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.934843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.934843 (E_RNA) where: Base-Base interactions energy: -280.108 where: short stacking energy: -117.871 Base-Backbone interact. energy: 0.241 local terms energy: -153.067564 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -451.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.666652 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -125.751 Base-Backbone interact. energy: 2.495 local terms energy: -158.325273 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -375.501810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501810 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -99.163 Base-Backbone interact. energy: -1.028 local terms energy: -139.837650 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -378.738978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738978 (E_RNA) where: Base-Base interactions energy: -223.640 where: short stacking energy: -92.291 Base-Backbone interact. energy: 1.016 local terms energy: -156.114771 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -27.184 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -186.611710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.611710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.611710 (E_RNA) where: Base-Base interactions energy: -73.773 where: short stacking energy: -46.373 Base-Backbone interact. energy: -1.824 local terms energy: -111.014279 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -4.318 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -162.607919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.607919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607919 (E_RNA) where: Base-Base interactions energy: -36.026 where: short stacking energy: -32.377 Base-Backbone interact. energy: -0.583 local terms energy: -125.999099 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: 3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -604.299960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299960 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -177.818 Base-Backbone interact. energy: -0.324 local terms energy: -208.405569 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -66.526 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -554.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519513 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.051 local terms energy: -195.934292 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -535.278952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278952 (E_RNA) where: Base-Base interactions energy: -354.515 where: short stacking energy: -148.187 Base-Backbone interact. energy: 0.829 local terms energy: -181.593022 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -526.867327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867327 (E_RNA) where: Base-Base interactions energy: -339.886 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.936 local terms energy: -186.045025 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -42.726 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: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -442.912554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.912554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912554 (E_RNA) where: Base-Base interactions energy: -283.331 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.805 local terms energy: -158.777354 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -32.551 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -450.918840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.918840 (E_RNA) where: Base-Base interactions energy: -290.458 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.117 local terms energy: -160.343167 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -38.570 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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -379.340481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340481 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -105.394 Base-Backbone interact. energy: -1.639 local terms energy: -148.955757 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -383.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.180623 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.520 local terms energy: -138.353274 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -151.455776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455776 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.727 local terms energy: -110.606791 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 4.840 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: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -164.941145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.941145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.941145 (E_RNA) where: Base-Base interactions energy: -59.547 where: short stacking energy: -37.594 Base-Backbone interact. energy: 0.005 local terms energy: -105.398552 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: 2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -593.483829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483829 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -178.727 Base-Backbone interact. energy: -0.013 local terms energy: -211.432742 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -543.950047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.950047 (E_RNA) where: Base-Base interactions energy: -345.051 where: short stacking energy: -139.524 Base-Backbone interact. energy: -0.268 local terms energy: -198.631457 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -45.596 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -536.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.048736 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -153.242 Base-Backbone interact. energy: 0.239 local terms energy: -194.278416 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -511.657609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.657609 (E_RNA) where: Base-Base interactions energy: -343.371 where: short stacking energy: -141.388 Base-Backbone interact. energy: 0.884 local terms energy: -169.170780 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -40.340 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -451.261069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.261069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.261069 (E_RNA) where: Base-Base interactions energy: -295.488 where: short stacking energy: -119.208 Base-Backbone interact. energy: -0.331 local terms energy: -155.442022 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -451.923411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.923411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.923411 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.735 local terms energy: -165.907733 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -414.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.567616 (E_RNA) where: Base-Base interactions energy: -272.006 where: short stacking energy: -106.758 Base-Backbone interact. energy: 0.735 local terms energy: -143.296118 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -358.277979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.277979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.277979 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.967 local terms energy: -136.228706 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -26.006 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -163.695970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.695970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.695970 (E_RNA) where: Base-Base interactions energy: -47.948 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.608 local terms energy: -115.140499 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -144.464977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.464977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.464977 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.509 local terms energy: -104.301575 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: 4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -597.886860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886860 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -180.660 Base-Backbone interact. energy: -0.338 local terms energy: -199.729929 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -532.445463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.445463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445463 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.073 local terms energy: -192.838712 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -537.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916733 (E_RNA) where: Base-Base interactions energy: -355.858 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.241 local terms energy: -181.817892 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -528.964448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964448 (E_RNA) where: Base-Base interactions energy: -336.288 where: short stacking energy: -145.804 Base-Backbone interact. energy: 0.670 local terms energy: -193.346211 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -49.284 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -461.522791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.522791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522791 (E_RNA) where: Base-Base interactions energy: -293.814 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.961 local terms energy: -166.748253 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -27.494 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: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -435.845252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.845252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.845252 (E_RNA) where: Base-Base interactions energy: -282.233 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.612 local terms energy: -153.000196 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -32.222 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -357.310811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.310811 (E_RNA) where: Base-Base interactions energy: -224.808 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.800 local terms energy: -131.702603 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -15.431 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: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -395.804316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.804316 (E_RNA) where: Base-Base interactions energy: -257.713 where: short stacking energy: -99.564 Base-Backbone interact. energy: -0.520 local terms energy: -137.571449 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -159.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250176 (E_RNA) where: Base-Base interactions energy: -44.752 where: short stacking energy: -40.992 Base-Backbone interact. energy: 2.664 local terms energy: -117.162750 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -199.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.710722 (E_RNA) where: Base-Base interactions energy: -84.168 where: short stacking energy: -43.203 Base-Backbone interact. energy: 0.177 local terms energy: -115.720486 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -597.805550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805550 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -186.726 Base-Backbone interact. energy: -0.120 local terms energy: -210.819993 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -61.178 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -539.047511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.047511 (E_RNA) where: Base-Base interactions energy: -356.513 where: short stacking energy: -150.722 Base-Backbone interact. energy: -1.799 local terms energy: -180.735109 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -542.562212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.562212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562212 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.103 local terms energy: -183.084280 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -482.042224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042224 (E_RNA) where: Base-Base interactions energy: -314.811 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.141 local terms energy: -167.090765 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -42.551 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -495.823858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.823858 (E_RNA) where: Base-Base interactions energy: -332.733 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.818 local terms energy: -162.272606 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -443.885390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.885390 (E_RNA) where: Base-Base interactions energy: -293.115 where: short stacking energy: -112.515 Base-Backbone interact. energy: 1.267 local terms energy: -152.037548 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -363.882331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.882331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882331 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -101.210 Base-Backbone interact. energy: -1.112 local terms energy: -129.633188 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -20.154 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -389.701684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.701684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.701684 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -102.701 Base-Backbone interact. energy: 0.680 local terms energy: -134.616131 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -165.400088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.400088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.400088 (E_RNA) where: Base-Base interactions energy: -52.678 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.477 local terms energy: -112.245579 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -206.583040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.583040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.583040 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.104 local terms energy: -109.526434 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: 5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -588.687323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687323 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -181.501 Base-Backbone interact. energy: -0.192 local terms energy: -206.447046 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -541.396365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396365 (E_RNA) where: Base-Base interactions energy: -352.831 where: short stacking energy: -151.898 Base-Backbone interact. energy: 0.552 local terms energy: -189.116800 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -522.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064254 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -145.186 Base-Backbone interact. energy: -1.230 local terms energy: -178.483374 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -456.754402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.754402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.754402 (E_RNA) where: Base-Base interactions energy: -291.889 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.550 local terms energy: -164.315598 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -455.970700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.970700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.970700 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.008 local terms energy: -161.549248 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -477.149410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.149410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.149410 (E_RNA) where: Base-Base interactions energy: -303.240 where: short stacking energy: -130.686 Base-Backbone interact. energy: -0.193 local terms energy: -173.715761 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -411.870610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.870610 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -97.876 Base-Backbone interact. energy: -1.076 local terms energy: -152.878848 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -24.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -357.557362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557362 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.593 local terms energy: -130.448542 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -19.854 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -162.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.994579 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.390 local terms energy: -92.541939 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 9.536 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -150.540173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.540173 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -44.445 Base-Backbone interact. energy: 0.012 local terms energy: -94.443098 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: 4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -584.906173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.906173 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.022 local terms energy: -197.663782 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -543.564548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564548 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.344 local terms energy: -184.821042 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.187 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -519.255581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255581 (E_RNA) where: Base-Base interactions energy: -335.086 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.919 local terms energy: -183.250539 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -40.735 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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -486.769941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.769941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.769941 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -137.127 Base-Backbone interact. energy: -1.302 local terms energy: -158.153989 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -38.471 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -437.081676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.081676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.081676 (E_RNA) where: Base-Base interactions energy: -289.112 where: short stacking energy: -123.945 Base-Backbone interact. energy: -1.056 local terms energy: -146.913609 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -426.885504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.885504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.885504 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -113.071 Base-Backbone interact. energy: 1.771 local terms energy: -162.935348 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -447.404130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.404130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404130 (E_RNA) where: Base-Base interactions energy: -284.159 where: short stacking energy: -109.487 Base-Backbone interact. energy: 2.026 local terms energy: -165.270773 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -26.723 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -396.254418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254418 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -105.167 Base-Backbone interact. energy: -0.040 local terms energy: -136.829571 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -170.534959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.534959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.534959 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -48.434 Base-Backbone interact. energy: -0.868 local terms energy: -113.080884 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -5.573 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -155.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.507799 (E_RNA) where: Base-Base interactions energy: -72.095 where: short stacking energy: -46.594 Base-Backbone interact. energy: -1.163 local terms energy: -82.249284 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: 6.617 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -585.697055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697055 (E_RNA) where: Base-Base interactions energy: -384.807 where: short stacking energy: -173.880 Base-Backbone interact. energy: 0.805 local terms energy: -201.695679 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -59.310 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -534.700239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.700239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700239 (E_RNA) where: Base-Base interactions energy: -346.589 where: short stacking energy: -146.706 Base-Backbone interact. energy: 0.322 local terms energy: -188.432765 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -518.490726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.490726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490726 (E_RNA) where: Base-Base interactions energy: -349.634 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.740 local terms energy: -168.116553 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -487.564424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.564424 (E_RNA) where: Base-Base interactions energy: -310.119 where: short stacking energy: -138.524 Base-Backbone interact. energy: 0.543 local terms energy: -177.988001 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -469.252154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252154 (E_RNA) where: Base-Base interactions energy: -299.312 where: short stacking energy: -116.289 Base-Backbone interact. energy: 0.016 local terms energy: -169.956857 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -36.715 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -440.593381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.593381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.593381 (E_RNA) where: Base-Base interactions energy: -291.843 where: short stacking energy: -117.827 Base-Backbone interact. energy: -1.055 local terms energy: -147.695477 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -382.566492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566492 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -102.793 Base-Backbone interact. energy: 0.357 local terms energy: -130.397601 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -385.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.985963 (E_RNA) where: Base-Base interactions energy: -245.719 where: short stacking energy: -114.081 Base-Backbone interact. energy: 0.168 local terms energy: -140.434718 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -193.516816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.516816 (E_RNA) where: Base-Base interactions energy: -74.118 where: short stacking energy: -49.540 Base-Backbone interact. energy: -1.136 local terms energy: -118.263337 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -3.206 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -153.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.410935 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -34.796 Base-Backbone interact. energy: -0.442 local terms energy: -113.748197 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -579.045181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.045181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045181 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.413 local terms energy: -207.513230 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -524.147615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.147615 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -134.325 Base-Backbone interact. energy: -1.552 local terms energy: -182.722781 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -513.899761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899761 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.292 local terms energy: -168.066690 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -458.785103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.785103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.785103 (E_RNA) where: Base-Base interactions energy: -285.876 where: short stacking energy: -122.116 Base-Backbone interact. energy: -1.006 local terms energy: -171.903370 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -38.807 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: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -452.072742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.072742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.072742 (E_RNA) where: Base-Base interactions energy: -300.922 where: short stacking energy: -137.071 Base-Backbone interact. energy: 0.269 local terms energy: -151.420038 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -431.837743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.837743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.837743 (E_RNA) where: Base-Base interactions energy: -271.265 where: short stacking energy: -119.550 Base-Backbone interact. energy: 0.073 local terms energy: -160.646398 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -22.040 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: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -374.729388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729388 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.440 local terms energy: -156.867202 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -323.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.994363 (E_RNA) where: Base-Base interactions energy: -200.485 where: short stacking energy: -85.861 Base-Backbone interact. energy: 0.444 local terms energy: -123.952808 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -227.729728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.729728 (E_RNA) where: Base-Base interactions energy: -106.203 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.531 local terms energy: -120.994959 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -150.476451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.476451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476451 (E_RNA) where: Base-Base interactions energy: -53.359 where: short stacking energy: -35.267 Base-Backbone interact. energy: 2.320 local terms energy: -99.437394 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -598.092078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092078 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.036 local terms energy: -203.312628 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -23.261 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: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -536.259153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.259153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259153 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.793 local terms energy: -171.697978 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -516.843018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843018 (E_RNA) where: Base-Base interactions energy: -333.502 where: short stacking energy: -139.133 Base-Backbone interact. energy: -0.464 local terms energy: -182.876535 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -44.596 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: 488 Temperature: 1.050000 Total energy: -452.420974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.420974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420974 (E_RNA) where: Base-Base interactions energy: -283.465 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.467 local terms energy: -168.488050 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -37.329 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -450.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.730363 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -126.379 Base-Backbone interact. energy: 0.017 local terms energy: -169.094785 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -438.595648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.595648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.595648 (E_RNA) where: Base-Base interactions energy: -282.559 where: short stacking energy: -110.528 Base-Backbone interact. energy: 1.014 local terms energy: -157.050236 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -356.253752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.253752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.253752 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.994 local terms energy: -148.772476 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -355.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.710493 (E_RNA) where: Base-Base interactions energy: -219.925 where: short stacking energy: -100.104 Base-Backbone interact. energy: 2.484 local terms energy: -138.269266 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -167.235143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.235143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.235143 (E_RNA) where: Base-Base interactions energy: -51.162 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.583 local terms energy: -115.490243 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -194.036806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.036806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.036806 (E_RNA) where: Base-Base interactions energy: -81.076 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.045 local terms energy: -112.916237 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -4.537 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: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -602.019018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.019018 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -186.317 Base-Backbone interact. energy: -0.053 local terms energy: -210.778613 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -69.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -518.687559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.687559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687559 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.340 local terms energy: -187.879329 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -530.484462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.484462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.484462 (E_RNA) where: Base-Base interactions energy: -345.642 where: short stacking energy: -132.952 Base-Backbone interact. energy: -1.225 local terms energy: -183.618047 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -490.674216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.674216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674216 (E_RNA) where: Base-Base interactions energy: -310.880 where: short stacking energy: -131.199 Base-Backbone interact. energy: -2.142 local terms energy: -177.652184 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -446.897864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897864 (E_RNA) where: Base-Base interactions energy: -283.143 where: short stacking energy: -126.147 Base-Backbone interact. energy: -0.311 local terms energy: -163.444305 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -34.865 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -437.384807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.384807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.384807 (E_RNA) where: Base-Base interactions energy: -272.910 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.217 local terms energy: -164.257327 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.200 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -364.816631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.816631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.816631 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -85.645 Base-Backbone interact. energy: 4.460 local terms energy: -142.551785 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -368.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.210651 (E_RNA) where: Base-Base interactions energy: -224.865 where: short stacking energy: -102.478 Base-Backbone interact. energy: 1.944 local terms energy: -145.289177 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -167.489749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.489749 (E_RNA) where: Base-Base interactions energy: -65.787 where: short stacking energy: -42.529 Base-Backbone interact. energy: -1.770 local terms energy: -99.932229 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -160.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.201936 (E_RNA) where: Base-Base interactions energy: -51.371 where: short stacking energy: -34.575 Base-Backbone interact. energy: -1.006 local terms energy: -107.824227 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: 6.777 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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -593.276875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276875 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -179.578 Base-Backbone interact. energy: -0.268 local terms energy: -206.175263 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -60.909 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -537.798831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.798831 (E_RNA) where: Base-Base interactions energy: -348.574 where: short stacking energy: -144.506 Base-Backbone interact. energy: 0.937 local terms energy: -190.161848 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -523.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706135 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.198 local terms energy: -180.539697 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -472.148234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.148234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148234 (E_RNA) where: Base-Base interactions energy: -302.992 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.793 local terms energy: -168.363745 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -42.137 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: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -458.538278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.538278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538278 (E_RNA) where: Base-Base interactions energy: -293.449 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.194 local terms energy: -164.894608 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -427.196135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.196135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.196135 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -114.109 Base-Backbone interact. energy: 0.410 local terms energy: -167.873779 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -386.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.767069 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -99.187 Base-Backbone interact. energy: -0.741 local terms energy: -146.623135 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -354.945881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.945881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.945881 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -97.033 Base-Backbone interact. energy: 0.167 local terms energy: -133.661935 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -211.046217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.046217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046217 (E_RNA) where: Base-Base interactions energy: -97.479 where: short stacking energy: -52.714 Base-Backbone interact. energy: -1.688 local terms energy: -111.878530 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -144.749762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.749762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.749762 (E_RNA) where: Base-Base interactions energy: -47.983 where: short stacking energy: -41.870 Base-Backbone interact. energy: 1.951 local terms energy: -98.717628 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: 7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -595.492926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492926 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -177.381 Base-Backbone interact. energy: -0.018 local terms energy: -210.162785 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -530.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.077262 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.259 local terms energy: -190.761807 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -506.675048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675048 (E_RNA) where: Base-Base interactions energy: -338.533 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.239 local terms energy: -167.903180 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -473.786724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.786724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.786724 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -131.077 Base-Backbone interact. energy: -2.063 local terms energy: -164.219356 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -24.589 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: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -451.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.598844 (E_RNA) where: Base-Base interactions energy: -304.501 where: short stacking energy: -135.296 Base-Backbone interact. energy: 3.055 local terms energy: -150.152920 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -433.991265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.991265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.991265 (E_RNA) where: Base-Base interactions energy: -274.097 where: short stacking energy: -114.713 Base-Backbone interact. energy: -1.937 local terms energy: -157.957495 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -29.464 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -385.175739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.175739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175739 (E_RNA) where: Base-Base interactions energy: -243.628 where: short stacking energy: -91.255 Base-Backbone interact. energy: -0.675 local terms energy: -140.872205 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -22.127 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -300.546941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.546941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.546941 (E_RNA) where: Base-Base interactions energy: -169.573 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.852 local terms energy: -130.122678 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -225.267564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.267564 (E_RNA) where: Base-Base interactions energy: -107.785 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.456 local terms energy: -117.026274 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -157.105139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.105139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.105139 (E_RNA) where: Base-Base interactions energy: -49.807 where: short stacking energy: -48.623 Base-Backbone interact. energy: -1.443 local terms energy: -105.854914 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: 7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -600.452584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.452584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452584 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.032 local terms energy: -202.169213 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -59.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -536.711869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711869 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.189 local terms energy: -167.075927 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -501.365453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365453 (E_RNA) where: Base-Base interactions energy: -321.141 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.675 local terms energy: -179.549333 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -40.828 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: 492 Temperature: 1.050000 Total energy: -459.470093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.470093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.470093 (E_RNA) where: Base-Base interactions energy: -291.985 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.628 local terms energy: -166.857247 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -28.174 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -448.124455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.124455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.124455 (E_RNA) where: Base-Base interactions energy: -297.772 where: short stacking energy: -116.150 Base-Backbone interact. energy: -1.031 local terms energy: -149.321203 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -439.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.905732 (E_RNA) where: Base-Base interactions energy: -281.918 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.173 local terms energy: -157.815396 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -376.598121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598121 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -97.125 Base-Backbone interact. energy: 1.285 local terms energy: -151.879429 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -301.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982319 (E_RNA) where: Base-Base interactions energy: -167.878 where: short stacking energy: -74.935 Base-Backbone interact. energy: -0.024 local terms energy: -134.079782 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -216.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.016500 (E_RNA) where: Base-Base interactions energy: -112.487 where: short stacking energy: -59.720 Base-Backbone interact. energy: -0.375 local terms energy: -103.154683 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -161.938754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.938754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.938754 (E_RNA) where: Base-Base interactions energy: -60.279 where: short stacking energy: -33.362 Base-Backbone interact. energy: -1.330 local terms energy: -100.328932 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.732 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: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -595.472560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472560 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.168 local terms energy: -210.277165 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -34.539 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -525.597007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.597007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597007 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.236 local terms energy: -191.107058 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -515.041104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.041104 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.822 local terms energy: -173.193202 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -42.132 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -449.157799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.157799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.157799 (E_RNA) where: Base-Base interactions energy: -291.662 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.677 local terms energy: -156.818421 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -461.461635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.461635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.461635 (E_RNA) where: Base-Base interactions energy: -309.788 where: short stacking energy: -143.038 Base-Backbone interact. energy: 1.657 local terms energy: -153.331171 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -462.809465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.809465 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.152 local terms energy: -173.956774 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -362.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.656719 (E_RNA) where: Base-Base interactions energy: -224.450 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.299 local terms energy: -137.907866 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -266.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.420837 (E_RNA) where: Base-Base interactions energy: -163.692 where: short stacking energy: -60.745 Base-Backbone interact. energy: -1.298 local terms energy: -101.430088 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -303.208785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.208785 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.343 local terms energy: -125.688812 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -171.335398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.335398 (E_RNA) where: Base-Base interactions energy: -58.067 where: short stacking energy: -42.530 Base-Backbone interact. energy: 0.581 local terms energy: -113.849436 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -612.489958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.489958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489958 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.415 local terms energy: -208.681022 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -64.109 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -530.914082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.914082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914082 (E_RNA) where: Base-Base interactions energy: -339.089 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.109 local terms energy: -191.716780 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -42.736 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -518.478556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.478556 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -140.437 Base-Backbone interact. energy: 0.869 local terms energy: -185.859532 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -44.856 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -464.582873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.582873 (E_RNA) where: Base-Base interactions energy: -297.153 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.861 local terms energy: -166.569439 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -441.366693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.366693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.366693 (E_RNA) where: Base-Base interactions energy: -282.223 where: short stacking energy: -117.780 Base-Backbone interact. energy: 0.271 local terms energy: -159.414427 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.669 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: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -453.294842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.294842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.294842 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -131.036 Base-Backbone interact. energy: -1.090 local terms energy: -156.933898 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -355.385005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.385005 (E_RNA) where: Base-Base interactions energy: -225.868 where: short stacking energy: -102.262 Base-Backbone interact. energy: 2.704 local terms energy: -132.220833 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -228.461224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.461224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.461224 (E_RNA) where: Base-Base interactions energy: -111.143 where: short stacking energy: -64.235 Base-Backbone interact. energy: -0.548 local terms energy: -116.770005 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -261.140331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.140331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.140331 (E_RNA) where: Base-Base interactions energy: -129.417 where: short stacking energy: -70.043 Base-Backbone interact. energy: 0.411 local terms energy: -132.134333 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -12.337 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -144.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.861019 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -26.817 Base-Backbone interact. energy: -2.585 local terms energy: -102.405334 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: 6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -617.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.701309 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -179.383 Base-Backbone interact. energy: 0.137 local terms energy: -211.437577 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -62.769 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -521.116816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.116816 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -154.694 Base-Backbone interact. energy: 0.391 local terms energy: -172.062984 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -506.933176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933176 (E_RNA) where: Base-Base interactions energy: -343.429 where: short stacking energy: -140.248 Base-Backbone interact. energy: 0.560 local terms energy: -164.064266 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -39.542 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -497.288435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.288435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288435 (E_RNA) where: Base-Base interactions energy: -336.452 where: short stacking energy: -130.838 Base-Backbone interact. energy: 0.215 local terms energy: -161.050861 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -43.323 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: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -445.355701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355701 (E_RNA) where: Base-Base interactions energy: -281.096 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.153 local terms energy: -164.106883 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -426.098833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.098833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.098833 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -106.854 Base-Backbone interact. energy: -0.770 local terms energy: -168.350869 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -365.436050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436050 (E_RNA) where: Base-Base interactions energy: -215.115 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.475 local terms energy: -149.846880 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -28.624 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: 495 Temperature: 1.250000 Total energy: -254.071347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.071347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.071347 (E_RNA) where: Base-Base interactions energy: -141.404 where: short stacking energy: -69.512 Base-Backbone interact. energy: 2.480 local terms energy: -115.147341 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -173.238040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.238040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.238040 (E_RNA) where: Base-Base interactions energy: -83.490 where: short stacking energy: -41.679 Base-Backbone interact. energy: 1.867 local terms energy: -91.615027 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -9.647 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -153.873119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.873119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.873119 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -54.908 Base-Backbone interact. energy: 0.906 local terms energy: -97.437843 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -13.068 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -597.506083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506083 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -173.595 Base-Backbone interact. energy: -0.221 local terms energy: -219.308097 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -519.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.827767 (E_RNA) where: Base-Base interactions energy: -340.792 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.254 local terms energy: -178.781685 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -526.212403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.212403 (E_RNA) where: Base-Base interactions energy: -345.373 where: short stacking energy: -137.199 Base-Backbone interact. energy: -1.042 local terms energy: -179.797053 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -503.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556235 (E_RNA) where: Base-Base interactions energy: -325.150 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.266 local terms energy: -178.140768 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -450.671694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.671694 (E_RNA) where: Base-Base interactions energy: -278.578 where: short stacking energy: -119.122 Base-Backbone interact. energy: -1.088 local terms energy: -171.005744 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -34.715 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: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -420.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.121141 (E_RNA) where: Base-Base interactions energy: -268.401 where: short stacking energy: -111.604 Base-Backbone interact. energy: -2.718 local terms energy: -149.002211 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -31.872 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: 496 Temperature: 1.200000 Total energy: -392.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.623442 (E_RNA) where: Base-Base interactions energy: -238.499 where: short stacking energy: -115.585 Base-Backbone interact. energy: 1.332 local terms energy: -155.457374 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -30.554 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: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -217.057991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057991 (E_RNA) where: Base-Base interactions energy: -108.935 where: short stacking energy: -66.426 Base-Backbone interact. energy: -0.366 local terms energy: -107.757173 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -163.202549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.202549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202549 (E_RNA) where: Base-Base interactions energy: -51.978 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.957 local terms energy: -110.267046 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -152.386265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.386265 (E_RNA) where: Base-Base interactions energy: -59.300 where: short stacking energy: -47.574 Base-Backbone interact. energy: 0.171 local terms energy: -93.258116 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -603.739672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.739672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739672 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -181.079 Base-Backbone interact. energy: -0.052 local terms energy: -214.344108 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -65.333 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: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -537.714754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.714754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.714754 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.313 local terms energy: -185.329151 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -514.761729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761729 (E_RNA) where: Base-Base interactions energy: -344.344 where: short stacking energy: -144.629 Base-Backbone interact. energy: -1.565 local terms energy: -168.852777 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -29.858 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: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -494.578556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.578556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578556 (E_RNA) where: Base-Base interactions energy: -330.713 where: short stacking energy: -139.866 Base-Backbone interact. energy: -0.311 local terms energy: -163.554615 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -37.207 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -447.869368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.869368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869368 (E_RNA) where: Base-Base interactions energy: -283.340 where: short stacking energy: -126.908 Base-Backbone interact. energy: 0.195 local terms energy: -164.724014 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -37.331 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: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -428.397616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.397616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.397616 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.278 local terms energy: -162.845552 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -355.564410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.564410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.564410 (E_RNA) where: Base-Base interactions energy: -227.289 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.703 local terms energy: -127.572818 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -19.018 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -230.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.652629 (E_RNA) where: Base-Base interactions energy: -123.451 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.731 local terms energy: -106.470738 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -8.256 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: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -154.128165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.128165 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.495 local terms energy: -99.513569 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.536 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -164.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.091980 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -39.585 Base-Backbone interact. energy: 0.354 local terms energy: -96.009056 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: 7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -602.900496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900496 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -181.339 Base-Backbone interact. energy: 0.174 local terms energy: -207.656535 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -61.507 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: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -547.289081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289081 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.623 local terms energy: -179.845505 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -505.809181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.809181 (E_RNA) where: Base-Base interactions energy: -334.570 where: short stacking energy: -135.314 Base-Backbone interact. energy: 0.620 local terms energy: -171.858836 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -24.370 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -540.799089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799089 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.375 local terms energy: -190.883693 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -444.349068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.349068 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.780 local terms energy: -175.818167 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.388 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: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -437.654742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.654742 (E_RNA) where: Base-Base interactions energy: -279.064 where: short stacking energy: -113.537 Base-Backbone interact. energy: 0.828 local terms energy: -159.418668 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -336.523286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.523286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.523286 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -88.772 Base-Backbone interact. energy: -1.904 local terms energy: -131.416772 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -253.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.987943 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -52.028 Base-Backbone interact. energy: -2.302 local terms energy: -118.175759 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -161.942885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.942885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.942885 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.329 local terms energy: -100.229620 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: 2.681 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -162.308689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.308689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.308689 (E_RNA) where: Base-Base interactions energy: -44.512 where: short stacking energy: -44.512 Base-Backbone interact. energy: -0.354 local terms energy: -117.442522 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -599.546825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546825 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -178.442 Base-Backbone interact. energy: 0.297 local terms energy: -204.268537 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -60.660 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: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -525.469696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469696 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -141.319 Base-Backbone interact. energy: 0.256 local terms energy: -183.174151 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -45.142 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: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -521.817233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.817233 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.083 local terms energy: -183.074090 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -507.070096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.070096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070096 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.243 local terms energy: -177.261433 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.807 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -463.190020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.190020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.190020 (E_RNA) where: Base-Base interactions energy: -292.732 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.880 local terms energy: -169.578460 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -415.798608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798608 (E_RNA) where: Base-Base interactions energy: -266.945 where: short stacking energy: -113.514 Base-Backbone interact. energy: 1.028 local terms energy: -149.881675 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -27.865 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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -267.478795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478795 (E_RNA) where: Base-Base interactions energy: -146.817 where: short stacking energy: -74.299 Base-Backbone interact. energy: 0.320 local terms energy: -120.981048 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -225.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049427 (E_RNA) where: Base-Base interactions energy: -112.864 where: short stacking energy: -53.355 Base-Backbone interact. energy: 0.080 local terms energy: -112.265462 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -173.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.626227 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -43.879 Base-Backbone interact. energy: 0.258 local terms energy: -114.686487 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -167.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.605149 (E_RNA) where: Base-Base interactions energy: -56.695 where: short stacking energy: -39.478 Base-Backbone interact. energy: 0.095 local terms energy: -111.004525 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -598.517369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.517369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517369 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -179.127 Base-Backbone interact. energy: -0.059 local terms energy: -196.518124 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -519.532283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.532283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532283 (E_RNA) where: Base-Base interactions energy: -342.479 where: short stacking energy: -138.331 Base-Backbone interact. energy: 0.128 local terms energy: -177.180956 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -529.613979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.613979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613979 (E_RNA) where: Base-Base interactions energy: -347.363 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.235 local terms energy: -182.016647 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -515.894112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.894112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894112 (E_RNA) where: Base-Base interactions energy: -334.941 where: short stacking energy: -146.783 Base-Backbone interact. energy: 2.157 local terms energy: -183.110725 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -29.239 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: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -442.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.620203 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -120.112 Base-Backbone interact. energy: -1.250 local terms energy: -176.191443 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -398.973557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.973557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.973557 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.939 local terms energy: -163.756089 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -22.741 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -245.005953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.005953 (E_RNA) where: Base-Base interactions energy: -117.600 where: short stacking energy: -55.902 Base-Backbone interact. energy: 0.715 local terms energy: -128.120835 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -279.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493555 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -69.032 Base-Backbone interact. energy: 1.166 local terms energy: -130.183575 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -15.211 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -185.795725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795725 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -46.967 Base-Backbone interact. energy: 1.384 local terms energy: -107.031305 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -171.045352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.045352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.045352 (E_RNA) where: Base-Base interactions energy: -55.711 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.804 local terms energy: -114.530575 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -587.676356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676356 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.115 local terms energy: -204.690258 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -529.928458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928458 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.220 local terms energy: -165.027512 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -511.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.298010 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -135.888 Base-Backbone interact. energy: -2.192 local terms energy: -173.036370 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -40.947 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -458.996987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.996987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.996987 (E_RNA) where: Base-Base interactions energy: -287.908 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.079 local terms energy: -171.009665 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -35.819 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -485.415974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.415974 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.155 local terms energy: -163.527985 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -20.174 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -401.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.346196 (E_RNA) where: Base-Base interactions energy: -259.777 where: short stacking energy: -107.135 Base-Backbone interact. energy: 0.688 local terms energy: -142.257562 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -275.386999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.386999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.386999 (E_RNA) where: Base-Base interactions energy: -146.171 where: short stacking energy: -71.630 Base-Backbone interact. energy: -1.997 local terms energy: -127.218844 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -256.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573789 (E_RNA) where: Base-Base interactions energy: -128.863 where: short stacking energy: -70.925 Base-Backbone interact. energy: -1.040 local terms energy: -126.669895 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -18.213 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: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -190.789356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.789356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.789356 (E_RNA) where: Base-Base interactions energy: -93.383 where: short stacking energy: -50.128 Base-Backbone interact. energy: 0.719 local terms energy: -98.125529 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -0.338 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: 501 Temperature: 1.350000 Total energy: -146.913925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.913925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.913925 (E_RNA) where: Base-Base interactions energy: -49.609 where: short stacking energy: -45.977 Base-Backbone interact. energy: -0.313 local terms energy: -96.992489 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -16.946 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27958750 moves confirmed later: 30111391 all moves confirmed: 58070141 percent of confirmed moves: 7.258768 current total energy: -527.488624 recalc. total energy: -527.488624 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38024554 moves confirmed later: 44019136 all moves confirmed: 82043690 percent of confirmed moves: 10.255461 current total energy: -495.801630 recalc. total energy: -495.801630 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 52313166 moves confirmed later: 62773882 all moves confirmed: 115087048 percent of confirmed moves: 14.385881 current total energy: -451.509449 recalc. total energy: -451.509449 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 60941972 moves confirmed later: 73983689 all moves confirmed: 134925661 percent of confirmed moves: 16.865708 current total energy: -413.006374 recalc. total energy: -413.006374 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 40377374 moves confirmed later: 47121904 all moves confirmed: 87499278 percent of confirmed moves: 10.937410 current total energy: -428.891542 recalc. total energy: -428.891542 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 39983044 moves confirmed later: 46471913 all moves confirmed: 86454957 percent of confirmed moves: 10.806870 current total energy: -345.302245 recalc. total energy: -345.302245 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 67392162 moves confirmed later: 82320821 all moves confirmed: 149712983 percent of confirmed moves: 18.714123 current total energy: -168.766257 recalc. total energy: -168.766257 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 54994909 moves confirmed later: 66157364 all moves confirmed: 121152273 percent of confirmed moves: 15.144034 current total energy: -141.299867 recalc. total energy: -141.299867 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40076913 moves confirmed later: 46631359 all moves confirmed: 86708272 percent of confirmed moves: 10.838534 current total energy: -125.019586 recalc. total energy: -125.019586 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 55796494 moves confirmed later: 67257086 all moves confirmed: 123053580 percent of confirmed moves: 15.381697 current total energy: -112.023111 recalc. total energy: -112.023111 out arg RESULTS//1/Hairpin-4db3d0c9_01 Time of doing 8000000 iterations: 8187.660 seconds