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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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-d3e4bfe9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Hairpin-d3e4bfe9/inputs/seq.fa: 1 curr_seq: _UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UAAUUUCUACUCUUGUAGAUAUAUAUAUUUGUUUAUUUUUGCUAGCUUUUGCUAGC 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -216.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.424320 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -302.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.645510 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.798 local terms energy: -168.369482 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -263.414209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.414209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.414209 (E_RNA) where: Base-Base interactions energy: -102.258 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.235 local terms energy: -160.921826 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -262.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.513560 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.404 local terms energy: -144.426046 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -11.025 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -239.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.911894 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.013 local terms energy: -151.308442 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -218.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.603207 (E_RNA) where: Base-Base interactions energy: -91.464 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.297 local terms energy: -126.841946 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -14.062 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -224.204040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.204040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.204040 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -60.641 Base-Backbone interact. energy: -2.051 local terms energy: -131.426149 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -215.549697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.549697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.549697 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -215.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586939 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -215.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.586939 (E_RNA) where: Base-Base interactions energy: 1.862 where: short stacking energy: 1.862 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: -214.588900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588900 (E_RNA) where: Base-Base interactions energy: 0.561 where: short stacking energy: 0.561 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: -383.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.123213 (E_RNA) where: Base-Base interactions energy: -233.322 where: short stacking energy: -100.224 Base-Backbone interact. energy: 2.967 local terms energy: -152.768827 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -28.736 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -314.678099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.678099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678099 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -102.620 Base-Backbone interact. energy: 0.819 local terms energy: -127.464678 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -20.321 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -251.088034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088034 (E_RNA) where: Base-Base interactions energy: -94.322 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.398 local terms energy: -156.368243 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -28.979 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -269.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508330 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.078 local terms energy: -145.674513 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -222.321309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321309 (E_RNA) where: Base-Base interactions energy: -91.760 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.828 local terms energy: -129.733257 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -10.990 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -199.989614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.989614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.989614 (E_RNA) where: Base-Base interactions energy: -74.299 where: short stacking energy: -64.757 Base-Backbone interact. energy: -1.376 local terms energy: -124.314440 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -204.361431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.361431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.361431 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -59.450 Base-Backbone interact. energy: -0.739 local terms energy: -116.783650 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.240 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -174.162964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.162964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.162964 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -44.055 Base-Backbone interact. energy: -0.820 local terms energy: -116.133411 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -182.009841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.009841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009841 (E_RNA) where: Base-Base interactions energy: -83.444 where: short stacking energy: -42.715 Base-Backbone interact. energy: -1.666 local terms energy: -96.899397 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: 8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -166.601951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.601951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.601951 (E_RNA) where: Base-Base interactions energy: -63.291 where: short stacking energy: -46.268 Base-Backbone interact. energy: 0.337 local terms energy: -103.648115 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -0.520 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -420.878664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.878664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.878664 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.818 local terms energy: -158.242229 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -354.962839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.962839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.962839 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -92.829 Base-Backbone interact. energy: 1.133 local terms energy: -143.833591 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -271.753489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.753489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.753489 (E_RNA) where: Base-Base interactions energy: -132.492 where: short stacking energy: -101.636 Base-Backbone interact. energy: -1.518 local terms energy: -137.743001 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -257.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.740288 (E_RNA) where: Base-Base interactions energy: -147.076 where: short stacking energy: -70.201 Base-Backbone interact. energy: 1.821 local terms energy: -112.485135 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -5.733 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -211.109945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109945 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.952 local terms energy: -127.917291 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -200.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.281484 (E_RNA) where: Base-Base interactions energy: -94.715 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.218 local terms energy: -105.348604 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -197.784172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.784172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.784172 (E_RNA) where: Base-Base interactions energy: -75.694 where: short stacking energy: -40.609 Base-Backbone interact. energy: -0.718 local terms energy: -121.371940 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -231.760411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.760411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760411 (E_RNA) where: Base-Base interactions energy: -112.298 where: short stacking energy: -50.912 Base-Backbone interact. energy: 0.028 local terms energy: -119.490612 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -185.694555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694555 (E_RNA) where: Base-Base interactions energy: -90.157 where: short stacking energy: -55.067 Base-Backbone interact. energy: -1.758 local terms energy: -93.779366 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -161.998036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998036 (E_RNA) where: Base-Base interactions energy: -55.259 where: short stacking energy: -37.876 Base-Backbone interact. energy: 0.546 local terms energy: -107.284789 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -477.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475016 (E_RNA) where: Base-Base interactions energy: -301.082 where: short stacking energy: -133.877 Base-Backbone interact. energy: -1.082 local terms energy: -175.311103 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -41.787 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: 5 Temperature: 0.950000 Total energy: -394.966381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.966381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966381 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -116.249 Base-Backbone interact. energy: -1.050 local terms energy: -163.198240 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -294.316675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.316675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.316675 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -99.750 Base-Backbone interact. energy: -0.900 local terms energy: -152.190522 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -311.217120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.217120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217120 (E_RNA) where: Base-Base interactions energy: -161.340 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.466 local terms energy: -149.410787 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -239.578737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.578737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.578737 (E_RNA) where: Base-Base interactions energy: -109.308 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.841 local terms energy: -129.429643 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -24.433 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -212.182396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.182396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.182396 (E_RNA) where: Base-Base interactions energy: -90.091 where: short stacking energy: -55.654 Base-Backbone interact. energy: 2.053 local terms energy: -124.143856 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -12.368 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: 5 Temperature: 1.200000 Total energy: -209.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.782396 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -62.117 Base-Backbone interact. energy: 0.491 local terms energy: -109.490251 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -189.776842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.776842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.776842 (E_RNA) where: Base-Base interactions energy: -69.119 where: short stacking energy: -37.247 Base-Backbone interact. energy: 0.758 local terms energy: -121.416192 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -170.676734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.676734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.676734 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -45.959 Base-Backbone interact. energy: 0.056 local terms energy: -114.266197 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -4.168 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -145.739956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.739956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739956 (E_RNA) where: Base-Base interactions energy: -40.332 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.760 local terms energy: -104.647774 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -490.154279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.154279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.154279 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.588 local terms energy: -180.516728 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -429.987384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.987384 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.449 local terms energy: -163.219977 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -369.002673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.002673 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.680 local terms energy: -159.550000 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -24.843 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: 6 Temperature: 1.050000 Total energy: -298.683381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.683381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.683381 (E_RNA) where: Base-Base interactions energy: -172.351 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.318 local terms energy: -126.013794 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -257.718915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.718915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.718915 (E_RNA) where: Base-Base interactions energy: -124.936 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.480 local terms energy: -132.303473 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -3.846 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -268.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900664 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -72.793 Base-Backbone interact. energy: 3.337 local terms energy: -127.705651 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -9.921 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -200.825789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.825789 (E_RNA) where: Base-Base interactions energy: -89.284 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.413 local terms energy: -111.128350 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -2.734 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: 6 Temperature: 1.250000 Total energy: -190.984446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.984446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.984446 (E_RNA) where: Base-Base interactions energy: -65.557 where: short stacking energy: -53.835 Base-Backbone interact. energy: -0.331 local terms energy: -125.096880 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -1.093 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -165.931448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.931448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.931448 (E_RNA) where: Base-Base interactions energy: -53.598 where: short stacking energy: -51.220 Base-Backbone interact. energy: -0.548 local terms energy: -111.785345 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -22.032 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -164.125296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.125296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.125296 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -37.181 Base-Backbone interact. energy: -0.313 local terms energy: -116.214360 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -484.969711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.969711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969711 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.299 local terms energy: -188.736522 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -435.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791695 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -126.680 Base-Backbone interact. energy: -2.201 local terms energy: -174.569838 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -400.735555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.735555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.735555 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -121.938 Base-Backbone interact. energy: -1.423 local terms energy: -150.649649 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -26.376 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -301.467351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.467351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467351 (E_RNA) where: Base-Base interactions energy: -176.072 where: short stacking energy: -73.476 Base-Backbone interact. energy: 0.195 local terms energy: -125.590651 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -8.988 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -237.638344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.638344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.638344 (E_RNA) where: Base-Base interactions energy: -92.750 where: short stacking energy: -62.717 Base-Backbone interact. energy: -1.633 local terms energy: -143.255387 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -322.062684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.062684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.062684 (E_RNA) where: Base-Base interactions energy: -180.968 where: short stacking energy: -82.234 Base-Backbone interact. energy: -1.986 local terms energy: -139.108716 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -205.008793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.008793 (E_RNA) where: Base-Base interactions energy: -91.335 where: short stacking energy: -64.538 Base-Backbone interact. energy: -1.976 local terms energy: -111.698001 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -205.006674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.006674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.006674 (E_RNA) where: Base-Base interactions energy: -86.873 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.946 local terms energy: -117.187183 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -169.569144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.569144 (E_RNA) where: Base-Base interactions energy: -57.876 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.551 local terms energy: -111.142950 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -178.231003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.231003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.231003 (E_RNA) where: Base-Base interactions energy: -68.908 where: short stacking energy: -52.647 Base-Backbone interact. energy: 1.016 local terms energy: -110.339566 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.006058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.006058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.006058 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.416 local terms energy: -186.909117 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -429.425880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.425880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.425880 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.547 local terms energy: -175.844917 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -401.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468795 (E_RNA) where: Base-Base interactions energy: -232.295 where: short stacking energy: -119.916 Base-Backbone interact. energy: 0.248 local terms energy: -169.421747 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -318.263346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.263346 (E_RNA) where: Base-Base interactions energy: -178.159 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.177 local terms energy: -139.927453 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -321.201029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.201029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.201029 (E_RNA) where: Base-Base interactions energy: -168.654 where: short stacking energy: -82.590 Base-Backbone interact. energy: -1.882 local terms energy: -150.665139 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -209.187991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187991 (E_RNA) where: Base-Base interactions energy: -72.286 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.346 local terms energy: -136.555875 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -20.325 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -237.417414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.417414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.417414 (E_RNA) where: Base-Base interactions energy: -101.682 where: short stacking energy: -66.477 Base-Backbone interact. energy: -0.222 local terms energy: -135.512918 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -10.747 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: 8 Temperature: 1.250000 Total energy: -180.629892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.629892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.629892 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -56.260 Base-Backbone interact. energy: 0.884 local terms energy: -113.917551 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -189.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.949276 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -41.870 Base-Backbone interact. energy: 0.011 local terms energy: -120.758461 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -166.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807986 (E_RNA) where: Base-Base interactions energy: -53.577 where: short stacking energy: -36.351 Base-Backbone interact. energy: -0.560 local terms energy: -112.670911 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: 1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -503.033189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.033189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033189 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.240 local terms energy: -185.303002 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -42.569 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: 9 Temperature: 0.950000 Total energy: -431.717535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717535 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -118.758 Base-Backbone interact. energy: 0.518 local terms energy: -151.179514 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -399.039340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.039340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039340 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -96.822 Base-Backbone interact. energy: -1.693 local terms energy: -167.203031 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -30.485 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -371.936346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.936346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.936346 (E_RNA) where: Base-Base interactions energy: -225.987 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.995 local terms energy: -144.954053 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.547 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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -319.014489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.014489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.014489 (E_RNA) where: Base-Base interactions energy: -165.213 where: short stacking energy: -95.042 Base-Backbone interact. energy: -1.640 local terms energy: -152.161848 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -265.311765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.311765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.311765 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -58.698 Base-Backbone interact. energy: 1.193 local terms energy: -133.359670 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -198.776792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.776792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.776792 (E_RNA) where: Base-Base interactions energy: -95.671 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.507 local terms energy: -102.599353 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -2.507 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -174.045766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.045766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.045766 (E_RNA) where: Base-Base interactions energy: -58.094 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.015 local terms energy: -115.937185 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -155.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.354168 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -47.998 Base-Backbone interact. energy: 0.007 local terms energy: -100.964563 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -22.052 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -146.689457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.689457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.689457 (E_RNA) where: Base-Base interactions energy: -48.308 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.984 local terms energy: -97.398023 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 9.460 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -518.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.985639 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.911 local terms energy: -184.789519 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -25.522 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -424.888557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.888557 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.061 local terms energy: -146.708949 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -399.555085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555085 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.700 local terms energy: -161.744243 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -24.199 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -380.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.479232 (E_RNA) where: Base-Base interactions energy: -226.967 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.660 local terms energy: -152.851575 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -19.440 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: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -339.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.546899 (E_RNA) where: Base-Base interactions energy: -192.794 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.049 local terms energy: -146.703991 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -261.720909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.720909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.720909 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.655 local terms energy: -143.367179 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -173.405372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.405372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.405372 (E_RNA) where: Base-Base interactions energy: -57.373 where: short stacking energy: -47.853 Base-Backbone interact. energy: -1.082 local terms energy: -114.950645 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.852 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -187.875370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.875370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.875370 (E_RNA) where: Base-Base interactions energy: -86.425 where: short stacking energy: -61.372 Base-Backbone interact. energy: -1.045 local terms energy: -100.405915 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -168.922673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.922673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.922673 (E_RNA) where: Base-Base interactions energy: -62.818 where: short stacking energy: -51.484 Base-Backbone interact. energy: 0.313 local terms energy: -106.417586 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -162.719036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.719036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.719036 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.026 local terms energy: -98.966292 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.183 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -517.633888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633888 (E_RNA) where: Base-Base interactions energy: -330.232 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.445 local terms energy: -186.956682 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -374.717572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717572 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -96.862 Base-Backbone interact. energy: -1.398 local terms energy: -165.754947 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -18.457 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: 11 Temperature: 1.000000 Total energy: -421.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.924551 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -116.583 Base-Backbone interact. energy: -0.808 local terms energy: -163.832213 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -33.337 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -383.912354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.912354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.912354 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -103.708 Base-Backbone interact. energy: -0.448 local terms energy: -151.196223 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -307.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.769157 (E_RNA) where: Base-Base interactions energy: -179.538 where: short stacking energy: -89.246 Base-Backbone interact. energy: 2.170 local terms energy: -130.401057 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -242.543395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.543395 (E_RNA) where: Base-Base interactions energy: -118.787 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.954 local terms energy: -122.802672 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -183.816656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.816656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.816656 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -59.364 Base-Backbone interact. energy: 1.325 local terms energy: -121.551191 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -7.288 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -180.686707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.686707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.686707 (E_RNA) where: Base-Base interactions energy: -58.796 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.860 local terms energy: -121.030511 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -4.227 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -157.739859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.739859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.739859 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -38.150 Base-Backbone interact. energy: -0.935 local terms energy: -95.566363 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.709 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -144.230241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.230241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.230241 (E_RNA) where: Base-Base interactions energy: -64.809 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.759 local terms energy: -78.661840 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: 9.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -515.341891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.341891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341891 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.117 local terms energy: -191.515557 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -44.637 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -406.194153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.194153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.194153 (E_RNA) where: Base-Base interactions energy: -239.273 where: short stacking energy: -103.902 Base-Backbone interact. energy: -1.113 local terms energy: -165.807536 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -28.442 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -433.692607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.692607 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.858 local terms energy: -163.252741 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -29.692 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -381.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902631 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -97.997 Base-Backbone interact. energy: 0.351 local terms energy: -152.246898 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -330.792944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.792944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.792944 (E_RNA) where: Base-Base interactions energy: -181.108 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.423 local terms energy: -149.262111 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -230.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.393677 (E_RNA) where: Base-Base interactions energy: -104.807 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.241 local terms energy: -125.345652 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -184.385658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.385658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.385658 (E_RNA) where: Base-Base interactions energy: -55.942 where: short stacking energy: -51.299 Base-Backbone interact. energy: 0.913 local terms energy: -129.357044 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -2.216 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -157.743421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.743421 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.368 local terms energy: -94.125112 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -162.837696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.837696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.837696 (E_RNA) where: Base-Base interactions energy: -67.177 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.929 local terms energy: -94.731856 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -2.873 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: 12 Temperature: 1.350000 Total energy: -154.023506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.023506 (E_RNA) where: Base-Base interactions energy: -52.177 where: short stacking energy: -47.706 Base-Backbone interact. energy: -1.237 local terms energy: -100.609358 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.112 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: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -511.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650378 (E_RNA) where: Base-Base interactions energy: -325.519 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.657 local terms energy: -185.474070 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -43.140 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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -464.125887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.125887 (E_RNA) where: Base-Base interactions energy: -285.948 where: short stacking energy: -124.569 Base-Backbone interact. energy: -0.369 local terms energy: -177.808386 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -387.842088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.842088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842088 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.621 local terms energy: -165.496603 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -395.206264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.206264 (E_RNA) where: Base-Base interactions energy: -237.878 where: short stacking energy: -116.878 Base-Backbone interact. energy: -2.469 local terms energy: -154.859701 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -21.056 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -351.396371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.396371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.396371 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -101.241 Base-Backbone interact. energy: -1.646 local terms energy: -151.672145 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -248.688211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.688211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.688211 (E_RNA) where: Base-Base interactions energy: -132.025 where: short stacking energy: -66.750 Base-Backbone interact. energy: -1.003 local terms energy: -115.660023 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -220.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.074142 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.366 local terms energy: -113.362153 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -0.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -207.704409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.704409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.704409 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.315 local terms energy: -117.663590 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -10.120 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -175.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.584558 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -53.529 Base-Backbone interact. energy: 0.589 local terms energy: -99.857124 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -156.239336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.239336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.239336 (E_RNA) where: Base-Base interactions energy: -65.109 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.493 local terms energy: -90.636450 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: 7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -512.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356107 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.087 local terms energy: -181.076027 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.227 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -469.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.396652 (E_RNA) where: Base-Base interactions energy: -296.822 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.798 local terms energy: -171.776940 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -443.187219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.187219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.187219 (E_RNA) where: Base-Base interactions energy: -270.650 where: short stacking energy: -116.657 Base-Backbone interact. energy: -1.159 local terms energy: -171.378457 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -366.817957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.817957 (E_RNA) where: Base-Base interactions energy: -211.622 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.715 local terms energy: -154.481617 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -31.718 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -383.170131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170131 (E_RNA) where: Base-Base interactions energy: -238.663 where: short stacking energy: -101.243 Base-Backbone interact. energy: -1.093 local terms energy: -143.414682 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -24.527 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -233.409015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.409015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.409015 (E_RNA) where: Base-Base interactions energy: -112.531 where: short stacking energy: -64.051 Base-Backbone interact. energy: -1.088 local terms energy: -119.789676 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -207.183191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.183191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.183191 (E_RNA) where: Base-Base interactions energy: -96.899 where: short stacking energy: -65.354 Base-Backbone interact. energy: -0.796 local terms energy: -109.488584 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -183.312845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.312845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.312845 (E_RNA) where: Base-Base interactions energy: -77.542 where: short stacking energy: -51.991 Base-Backbone interact. energy: -1.412 local terms energy: -104.358440 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -189.652010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.652010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.652010 (E_RNA) where: Base-Base interactions energy: -77.986 where: short stacking energy: -64.653 Base-Backbone interact. energy: 2.141 local terms energy: -113.807563 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -159.580343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.580343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.580343 (E_RNA) where: Base-Base interactions energy: -47.560 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.827 local terms energy: -111.193556 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: 0.588 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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -497.051334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051334 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.857 local terms energy: -178.868668 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -463.961709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.961709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.961709 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -109.088 Base-Backbone interact. energy: -1.401 local terms energy: -148.966792 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -448.063106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.063106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.063106 (E_RNA) where: Base-Base interactions energy: -284.862 where: short stacking energy: -130.427 Base-Backbone interact. energy: 0.396 local terms energy: -163.597120 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -444.738660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.738660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.738660 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -133.272 Base-Backbone interact. energy: -0.274 local terms energy: -171.615432 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -21.549 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: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -356.239846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.239846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.239846 (E_RNA) where: Base-Base interactions energy: -227.645 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.233 local terms energy: -127.361656 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -18.174 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -202.992784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.992784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.992784 (E_RNA) where: Base-Base interactions energy: -75.743 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.116 local terms energy: -127.133675 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -227.389001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.389001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.389001 (E_RNA) where: Base-Base interactions energy: -99.456 where: short stacking energy: -71.109 Base-Backbone interact. energy: 0.089 local terms energy: -128.021771 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -187.445137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.445137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.445137 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -51.890 Base-Backbone interact. energy: -0.369 local terms energy: -122.801338 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -6.744 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: 15 Temperature: 1.300000 Total energy: -184.483945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483945 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -50.141 Base-Backbone interact. energy: -2.579 local terms energy: -116.856628 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -153.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.884280 (E_RNA) where: Base-Base interactions energy: -46.406 where: short stacking energy: -41.540 Base-Backbone interact. energy: 2.297 local terms energy: -109.775164 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -496.029112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.029112 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -157.250 Base-Backbone interact. energy: 0.768 local terms energy: -183.926759 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -471.393265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.393265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.393265 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -116.557 Base-Backbone interact. energy: 1.898 local terms energy: -155.802806 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -481.083448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.083448 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.390 local terms energy: -175.632658 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -415.321482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.321482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321482 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.455 local terms energy: -160.787258 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.397 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -318.499173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.499173 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -85.525 Base-Backbone interact. energy: -0.682 local terms energy: -134.098194 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -14.951 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -223.868551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.868551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.868551 (E_RNA) where: Base-Base interactions energy: -93.648 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.548 local terms energy: -129.672671 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -205.283609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.283609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.283609 (E_RNA) where: Base-Base interactions energy: -76.267 where: short stacking energy: -70.035 Base-Backbone interact. energy: 0.408 local terms energy: -129.424253 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -197.087890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.087890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.087890 (E_RNA) where: Base-Base interactions energy: -74.283 where: short stacking energy: -50.057 Base-Backbone interact. energy: -1.080 local terms energy: -121.724792 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -171.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.565937 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.003 local terms energy: -111.898585 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -149.508030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.508030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.508030 (E_RNA) where: Base-Base interactions energy: -49.603 where: short stacking energy: -47.339 Base-Backbone interact. energy: 0.033 local terms energy: -99.937846 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -505.375021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.375021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375021 (E_RNA) where: Base-Base interactions energy: -314.138 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.466 local terms energy: -190.770311 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.195 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -468.603447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.603447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.603447 (E_RNA) where: Base-Base interactions energy: -296.128 where: short stacking energy: -124.182 Base-Backbone interact. energy: 0.335 local terms energy: -172.811059 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -34.478 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -476.721525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.721525 (E_RNA) where: Base-Base interactions energy: -294.607 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.946 local terms energy: -181.168353 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -407.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.012291 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -114.090 Base-Backbone interact. energy: -2.132 local terms energy: -152.686851 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -366.822767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.822767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.822767 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.143 local terms energy: -147.491685 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -23.256 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -197.732061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.732061 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -58.734 Base-Backbone interact. energy: 0.488 local terms energy: -113.514154 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: 0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -191.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459655 (E_RNA) where: Base-Base interactions energy: -80.265 where: short stacking energy: -57.578 Base-Backbone interact. energy: -1.263 local terms energy: -109.931448 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.810 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -196.976949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.976949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.976949 (E_RNA) where: Base-Base interactions energy: -86.764 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.427 local terms energy: -109.785878 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -180.184783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.184783 (E_RNA) where: Base-Base interactions energy: -71.029 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.690 local terms energy: -108.466139 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -161.111396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.111396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.111396 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.713 local terms energy: -116.424977 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -0.868 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -501.191749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.191749 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.104 local terms energy: -166.930127 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -30.250 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: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -483.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513836 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -160.630 Base-Backbone interact. energy: 0.710 local terms energy: -178.493300 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -482.697679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.697679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.697679 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -128.236 Base-Backbone interact. energy: -0.800 local terms energy: -170.416656 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -32.128 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -386.094554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.094554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.094554 (E_RNA) where: Base-Base interactions energy: -228.598 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.726 local terms energy: -156.770607 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -370.834969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.834969 (E_RNA) where: Base-Base interactions energy: -235.888 where: short stacking energy: -95.853 Base-Backbone interact. energy: 0.855 local terms energy: -135.802726 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -26.587 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -183.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.498174 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -60.366 Base-Backbone interact. energy: 0.755 local terms energy: -119.121848 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -178.560162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.560162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.560162 (E_RNA) where: Base-Base interactions energy: -52.748 where: short stacking energy: -42.278 Base-Backbone interact. energy: -0.302 local terms energy: -125.509543 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -177.989049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.989049 (E_RNA) where: Base-Base interactions energy: -60.685 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.482 local terms energy: -116.822299 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: 8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -182.323264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.323264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.323264 (E_RNA) where: Base-Base interactions energy: -60.193 where: short stacking energy: -54.957 Base-Backbone interact. energy: 0.615 local terms energy: -122.745825 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -15.247 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -161.010065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.010065 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -35.034 Base-Backbone interact. energy: -0.491 local terms energy: -93.401665 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: 4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -509.258380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.258380 (E_RNA) where: Base-Base interactions energy: -338.583 where: short stacking energy: -116.848 Base-Backbone interact. energy: 0.476 local terms energy: -171.151979 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.594 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -479.103846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.103846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.103846 (E_RNA) where: Base-Base interactions energy: -295.742 where: short stacking energy: -152.534 Base-Backbone interact. energy: 0.739 local terms energy: -184.100398 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -454.608480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608480 (E_RNA) where: Base-Base interactions energy: -288.424 where: short stacking energy: -120.814 Base-Backbone interact. energy: -1.979 local terms energy: -164.204962 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -33.233 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -387.947445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947445 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.844 local terms energy: -159.704693 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -30.635 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -378.721368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.721368 (E_RNA) where: Base-Base interactions energy: -215.843 where: short stacking energy: -107.432 Base-Backbone interact. energy: -1.339 local terms energy: -161.539002 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -35.102 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -222.467445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.467445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.467445 (E_RNA) where: Base-Base interactions energy: -81.656 where: short stacking energy: -66.254 Base-Backbone interact. energy: -0.584 local terms energy: -140.227447 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -182.549658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.549658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.549658 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -53.043 Base-Backbone interact. energy: -0.314 local terms energy: -116.830113 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.100 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -177.048082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.048082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048082 (E_RNA) where: Base-Base interactions energy: -50.851 where: short stacking energy: -46.018 Base-Backbone interact. energy: -1.872 local terms energy: -124.324224 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -187.882881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.882881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.882881 (E_RNA) where: Base-Base interactions energy: -81.778 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.637 local terms energy: -105.467849 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -163.476529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.476529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.476529 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -42.594 Base-Backbone interact. energy: -1.119 local terms energy: -114.981177 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.156 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -515.947760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.947760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947760 (E_RNA) where: Base-Base interactions energy: -352.070 where: short stacking energy: -125.657 Base-Backbone interact. energy: -1.865 local terms energy: -162.011920 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -32.908 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -477.666913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.666913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.666913 (E_RNA) where: Base-Base interactions energy: -302.351 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.699 local terms energy: -174.616253 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -41.194 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -462.000100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.000100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.000100 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -141.899 Base-Backbone interact. energy: -0.047 local terms energy: -162.865037 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -413.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.334447 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -109.035 Base-Backbone interact. energy: -1.098 local terms energy: -163.110414 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -358.246098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246098 (E_RNA) where: Base-Base interactions energy: -206.035 where: short stacking energy: -97.564 Base-Backbone interact. energy: 0.249 local terms energy: -152.459836 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -194.812380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.812380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.812380 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.165 local terms energy: -120.582633 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -6.421 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -185.070882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.070882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070882 (E_RNA) where: Base-Base interactions energy: -69.461 where: short stacking energy: -54.686 Base-Backbone interact. energy: -1.894 local terms energy: -113.716161 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.078 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -173.435071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.435071 (E_RNA) where: Base-Base interactions energy: -57.689 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.400 local terms energy: -115.345747 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -169.761572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.761572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.761572 (E_RNA) where: Base-Base interactions energy: -68.248 where: short stacking energy: -41.309 Base-Backbone interact. energy: -1.701 local terms energy: -99.812497 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -150.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.231294 (E_RNA) where: Base-Base interactions energy: -39.993 where: short stacking energy: -37.578 Base-Backbone interact. energy: 1.597 local terms energy: -111.835389 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -20.621 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -522.497824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497824 (E_RNA) where: Base-Base interactions energy: -357.353 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.806 local terms energy: -164.339292 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -499.225604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.225604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225604 (E_RNA) where: Base-Base interactions energy: -329.238 where: short stacking energy: -139.224 Base-Backbone interact. energy: 2.018 local terms energy: -172.005486 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.587 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -455.638535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.638535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.638535 (E_RNA) where: Base-Base interactions energy: -288.037 where: short stacking energy: -133.361 Base-Backbone interact. energy: 1.418 local terms energy: -169.019561 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -38.166 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: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -437.399929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.399929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399929 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -137.337 Base-Backbone interact. energy: 1.078 local terms energy: -167.456297 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -40.463 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: 21 Temperature: 1.100000 Total energy: -368.362282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.362282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.362282 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.368 local terms energy: -134.798586 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -18.346 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: 21 Temperature: 1.150000 Total energy: -197.670888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.670888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.670888 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.095 local terms energy: -140.540177 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -189.196718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.196718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.196718 (E_RNA) where: Base-Base interactions energy: -70.566 where: short stacking energy: -51.466 Base-Backbone interact. energy: -2.090 local terms energy: -116.540677 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: 5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -172.651704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.651704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.651704 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.498 local terms energy: -124.054159 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -6.558 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -164.686041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.686041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.686041 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -31.218 Base-Backbone interact. energy: -0.499 local terms energy: -121.601178 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -145.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.320788 (E_RNA) where: Base-Base interactions energy: -45.489 where: short stacking energy: -27.987 Base-Backbone interact. energy: 2.300 local terms energy: -102.131136 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -537.425302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.425302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.425302 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.658 local terms energy: -184.178478 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -503.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583411 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -127.263 Base-Backbone interact. energy: -0.826 local terms energy: -161.915929 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -447.180636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.180636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.180636 (E_RNA) where: Base-Base interactions energy: -298.331 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.839 local terms energy: -148.011227 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -432.483955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.483955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.483955 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.317 local terms energy: -172.856230 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -341.104859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.104859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.104859 (E_RNA) where: Base-Base interactions energy: -202.634 where: short stacking energy: -96.709 Base-Backbone interact. energy: -1.472 local terms energy: -136.998930 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -218.924297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.924297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.924297 (E_RNA) where: Base-Base interactions energy: -96.452 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.515 local terms energy: -121.957411 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -193.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.860821 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -50.728 Base-Backbone interact. energy: 1.025 local terms energy: -134.335462 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -185.332346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.332346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.332346 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -43.053 Base-Backbone interact. energy: -1.158 local terms energy: -110.436856 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: 9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -159.137845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.137845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.137845 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -48.836 Base-Backbone interact. energy: -0.135 local terms energy: -95.276579 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -150.703747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.703747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.703747 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -39.056 Base-Backbone interact. energy: 0.573 local terms energy: -104.932311 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -554.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448743 (E_RNA) where: Base-Base interactions energy: -365.619 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.570 local terms energy: -188.260028 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -496.402297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.402297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.402297 (E_RNA) where: Base-Base interactions energy: -329.390 where: short stacking energy: -126.561 Base-Backbone interact. energy: -0.704 local terms energy: -166.308665 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -452.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453712 (E_RNA) where: Base-Base interactions energy: -292.742 where: short stacking energy: -138.256 Base-Backbone interact. energy: 0.229 local terms energy: -159.940798 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -407.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.665253 (E_RNA) where: Base-Base interactions energy: -250.867 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.324 local terms energy: -156.474197 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -351.761838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761838 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.767 local terms energy: -151.005976 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -25.091 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -222.580646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.580646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.580646 (E_RNA) where: Base-Base interactions energy: -90.958 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.094 local terms energy: -131.528063 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -15.390 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -238.525524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.525524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.525524 (E_RNA) where: Base-Base interactions energy: -121.434 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.932 local terms energy: -116.159902 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -176.618596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618596 (E_RNA) where: Base-Base interactions energy: -73.921 where: short stacking energy: -52.978 Base-Backbone interact. energy: 1.007 local terms energy: -103.704880 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: 8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -162.240342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.240342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.240342 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -59.357 Base-Backbone interact. energy: 1.546 local terms energy: -94.546700 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -141.797161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.797161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.797161 (E_RNA) where: Base-Base interactions energy: -43.150 where: short stacking energy: -40.505 Base-Backbone interact. energy: 2.252 local terms energy: -100.899829 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -556.439321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439321 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.585 local terms energy: -186.717684 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -43.409 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -502.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.724828 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -117.555 Base-Backbone interact. energy: -1.776 local terms energy: -158.964846 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -31.382 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -490.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.477840 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.046 local terms energy: -178.838583 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -47.784 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -435.901513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.901513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.901513 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.088 local terms energy: -158.370584 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.665 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -344.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432326 (E_RNA) where: Base-Base interactions energy: -201.431 where: short stacking energy: -91.029 Base-Backbone interact. energy: 0.227 local terms energy: -143.227886 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -24.966 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -218.362974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.362974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.362974 (E_RNA) where: Base-Base interactions energy: -105.343 where: short stacking energy: -74.449 Base-Backbone interact. energy: 1.069 local terms energy: -114.088885 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -221.793088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793088 (E_RNA) where: Base-Base interactions energy: -97.276 where: short stacking energy: -41.940 Base-Backbone interact. energy: -2.044 local terms energy: -122.472696 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -170.849503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.849503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.849503 (E_RNA) where: Base-Base interactions energy: -57.054 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.426 local terms energy: -113.369632 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.977 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -167.217559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.217559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.217559 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.193 local terms energy: -121.932152 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -155.171001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.171001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.171001 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -38.524 Base-Backbone interact. energy: -0.190 local terms energy: -99.561984 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: 1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -543.037155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.037155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037155 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -153.322 Base-Backbone interact. energy: 0.265 local terms energy: -185.752864 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -475.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791928 (E_RNA) where: Base-Base interactions energy: -322.030 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.620 local terms energy: -153.142259 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -480.650346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.650346 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.141 local terms energy: -165.245777 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -422.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.072700 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.316 local terms energy: -163.358965 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -357.890156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.890156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.890156 (E_RNA) where: Base-Base interactions energy: -202.507 where: short stacking energy: -92.019 Base-Backbone interact. energy: 0.198 local terms energy: -155.581619 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -19.408 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -253.409888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.409888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.409888 (E_RNA) where: Base-Base interactions energy: -106.042 where: short stacking energy: -70.854 Base-Backbone interact. energy: 1.868 local terms energy: -149.235321 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -188.658660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.658660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.658660 (E_RNA) where: Base-Base interactions energy: -59.934 where: short stacking energy: -50.082 Base-Backbone interact. energy: 0.252 local terms energy: -128.976294 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -182.172041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.172041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.172041 (E_RNA) where: Base-Base interactions energy: -43.817 where: short stacking energy: -36.231 Base-Backbone interact. energy: -0.884 local terms energy: -137.470835 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -162.847239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.847239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.847239 (E_RNA) where: Base-Base interactions energy: -52.590 where: short stacking energy: -51.117 Base-Backbone interact. energy: -0.816 local terms energy: -109.441116 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: 6.498 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -160.580368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.580368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.580368 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.138 local terms energy: -112.920222 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -492.230683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.230683 (E_RNA) where: Base-Base interactions energy: -330.606 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.760 local terms energy: -160.864742 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.760 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.998267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998267 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -154.171 Base-Backbone interact. energy: 2.385 local terms energy: -188.960099 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -53.631 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -432.598649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.598649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.598649 (E_RNA) where: Base-Base interactions energy: -255.220 where: short stacking energy: -123.801 Base-Backbone interact. energy: -0.277 local terms energy: -177.101963 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -465.688417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.688417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688417 (E_RNA) where: Base-Base interactions energy: -305.027 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.789 local terms energy: -159.871864 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -29.520 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -348.974829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.974829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.974829 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -102.692 Base-Backbone interact. energy: 0.490 local terms energy: -148.370295 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -193.741411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.741411 (E_RNA) where: Base-Base interactions energy: -65.060 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.492 local terms energy: -128.188771 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -5.831 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -225.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.208254 (E_RNA) where: Base-Base interactions energy: -92.162 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.354 local terms energy: -132.693118 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -9.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -173.746519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.746519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.746519 (E_RNA) where: Base-Base interactions energy: -57.944 where: short stacking energy: -42.558 Base-Backbone interact. energy: 1.135 local terms energy: -116.937742 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: 2.294 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -169.991278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.991278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.991278 (E_RNA) where: Base-Base interactions energy: -50.372 where: short stacking energy: -45.847 Base-Backbone interact. energy: -0.534 local terms energy: -119.085699 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -175.616043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.616043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616043 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -57.197 Base-Backbone interact. energy: -0.175 local terms energy: -113.121825 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -507.009441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.009441 (E_RNA) where: Base-Base interactions energy: -330.831 where: short stacking energy: -118.163 Base-Backbone interact. energy: -1.569 local terms energy: -174.609700 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -530.885463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.885463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885463 (E_RNA) where: Base-Base interactions energy: -339.806 where: short stacking energy: -146.553 Base-Backbone interact. energy: -1.100 local terms energy: -189.979299 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -457.825957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.825957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.825957 (E_RNA) where: Base-Base interactions energy: -284.869 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.773 local terms energy: -172.183327 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -17.285 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -457.113640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.113640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.113640 (E_RNA) where: Base-Base interactions energy: -302.624 where: short stacking energy: -115.907 Base-Backbone interact. energy: -1.070 local terms energy: -153.420227 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -372.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944948 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.454 local terms energy: -158.415351 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -29.421 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -246.121412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.121412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.121412 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -50.986 Base-Backbone interact. energy: 1.570 local terms energy: -138.290429 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -2.158 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -222.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650671 (E_RNA) where: Base-Base interactions energy: -108.243 where: short stacking energy: -60.073 Base-Backbone interact. energy: -1.805 local terms energy: -112.602816 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -11.151 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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -180.342513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.342513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.342513 (E_RNA) where: Base-Base interactions energy: -57.106 where: short stacking energy: -43.808 Base-Backbone interact. energy: -1.155 local terms energy: -122.081538 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -175.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.461485 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.395 local terms energy: -113.703245 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.896 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -153.135350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.135350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.135350 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -32.643 Base-Backbone interact. energy: -0.445 local terms energy: -114.831161 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -552.896137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896137 (E_RNA) where: Base-Base interactions energy: -366.400 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.805 local terms energy: -185.691174 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.338 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -497.845001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.845001 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -124.285 Base-Backbone interact. energy: -1.556 local terms energy: -179.682606 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -36.523 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -462.795384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.795384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.795384 (E_RNA) where: Base-Base interactions energy: -291.564 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.386 local terms energy: -170.844797 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -459.516470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.516470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.516470 (E_RNA) where: Base-Base interactions energy: -272.181 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.205 local terms energy: -187.130640 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -41.849 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -348.399542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.399542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.399542 (E_RNA) where: Base-Base interactions energy: -214.432 where: short stacking energy: -99.864 Base-Backbone interact. energy: 0.243 local terms energy: -134.210486 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -303.710421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.710421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.710421 (E_RNA) where: Base-Base interactions energy: -163.401 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.659 local terms energy: -139.650474 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -18.289 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: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -190.842896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.842896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.842896 (E_RNA) where: Base-Base interactions energy: -81.643 where: short stacking energy: -53.658 Base-Backbone interact. energy: -1.915 local terms energy: -107.285690 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -170.922978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.922978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.922978 (E_RNA) where: Base-Base interactions energy: -61.713 where: short stacking energy: -44.539 Base-Backbone interact. energy: -0.733 local terms energy: -108.477043 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -173.167870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.167870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.167870 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -49.758 Base-Backbone interact. energy: -1.202 local terms energy: -115.972337 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -4.902 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -149.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.646645 (E_RNA) where: Base-Base interactions energy: -67.765 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.160 local terms energy: -81.721448 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: 7.353 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -543.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633819 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -146.506 Base-Backbone interact. energy: 0.198 local terms energy: -184.922554 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -476.368903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.368903 (E_RNA) where: Base-Base interactions energy: -301.620 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.825 local terms energy: -173.923529 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -39.837 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: 29 Temperature: 1.000000 Total energy: -476.633887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633887 (E_RNA) where: Base-Base interactions energy: -315.056 where: short stacking energy: -123.925 Base-Backbone interact. energy: 0.097 local terms energy: -161.674872 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -32.476 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -454.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.218559 (E_RNA) where: Base-Base interactions energy: -283.536 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.433 local terms energy: -170.249382 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -369.480280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.480280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.480280 (E_RNA) where: Base-Base interactions energy: -221.844 where: short stacking energy: -108.261 Base-Backbone interact. energy: 2.682 local terms energy: -150.318128 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -16.788 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -324.762858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762858 (E_RNA) where: Base-Base interactions energy: -178.188 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.408 local terms energy: -146.167127 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -196.637547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.637547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.637547 (E_RNA) where: Base-Base interactions energy: -77.439 where: short stacking energy: -56.498 Base-Backbone interact. energy: -1.744 local terms energy: -117.454297 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.335 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -176.093473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.093473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.093473 (E_RNA) where: Base-Base interactions energy: -57.388 where: short stacking energy: -25.456 Base-Backbone interact. energy: -1.113 local terms energy: -117.592553 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -19.221 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -164.980072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.980072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.980072 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -42.899 Base-Backbone interact. energy: -1.738 local terms energy: -113.055075 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -149.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.757451 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -41.054 Base-Backbone interact. energy: 1.235 local terms energy: -93.995548 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: 11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -549.134524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.134524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134524 (E_RNA) where: Base-Base interactions energy: -351.717 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.640 local terms energy: -196.778057 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -449.375738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.375738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.375738 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.638 local terms energy: -175.037980 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -462.904606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.904606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.904606 (E_RNA) where: Base-Base interactions energy: -286.908 where: short stacking energy: -136.700 Base-Backbone interact. energy: 0.734 local terms energy: -176.730589 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -38.703 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -465.246495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.246495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.246495 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.940 local terms energy: -195.080157 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -33.921 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -358.847416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.847416 (E_RNA) where: Base-Base interactions energy: -219.154 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.120 local terms energy: -139.572755 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -354.389000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.389000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389000 (E_RNA) where: Base-Base interactions energy: -203.511 where: short stacking energy: -94.701 Base-Backbone interact. energy: -0.938 local terms energy: -149.939515 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.676 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -181.842863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842863 (E_RNA) where: Base-Base interactions energy: -57.975 where: short stacking energy: -39.182 Base-Backbone interact. energy: 0.174 local terms energy: -124.041324 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -175.652065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.652065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.652065 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -48.727 Base-Backbone interact. energy: 0.096 local terms energy: -120.635948 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: 0.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -158.627437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.627437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.627437 (E_RNA) where: Base-Base interactions energy: -56.304 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.315 local terms energy: -102.007568 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -7.523 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -173.313051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.313051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.313051 (E_RNA) where: Base-Base interactions energy: -53.980 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.264 local terms energy: -119.068363 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -559.894031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.894031 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.150 local terms energy: -190.358523 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -500.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685859 (E_RNA) where: Base-Base interactions energy: -315.087 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.043 local terms energy: -185.555337 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -444.580447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.580447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.580447 (E_RNA) where: Base-Base interactions energy: -281.589 where: short stacking energy: -124.853 Base-Backbone interact. energy: 5.302 local terms energy: -168.293359 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -31.179 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -358.327651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.327651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.327651 (E_RNA) where: Base-Base interactions energy: -214.451 where: short stacking energy: -91.496 Base-Backbone interact. energy: 2.087 local terms energy: -145.963598 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -419.657853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.657853 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.972 local terms energy: -157.436291 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -364.429489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.429489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429489 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -89.064 Base-Backbone interact. energy: -0.316 local terms energy: -154.746243 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -21.500 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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -183.324018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.324018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.324018 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.623 local terms energy: -114.553430 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -2.984 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -194.915906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.915906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.915906 (E_RNA) where: Base-Base interactions energy: -85.959 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.595 local terms energy: -108.361928 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -155.332643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.332643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.332643 (E_RNA) where: Base-Base interactions energy: -50.192 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.300 local terms energy: -104.841460 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -164.109605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.109605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.109605 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -40.313 Base-Backbone interact. energy: -2.054 local terms energy: -110.040051 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -25.342 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -556.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354703 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.780 local terms energy: -184.726836 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -47.897 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: 32 Temperature: 0.950000 Total energy: -540.420888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420888 (E_RNA) where: Base-Base interactions energy: -351.596 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.136 local terms energy: -188.688223 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -444.250370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250370 (E_RNA) where: Base-Base interactions energy: -283.493 where: short stacking energy: -120.722 Base-Backbone interact. energy: -2.122 local terms energy: -158.635017 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -403.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.286278 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -101.748 Base-Backbone interact. energy: 0.076 local terms energy: -150.122929 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -20.650 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -397.877112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.877112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.877112 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.605 local terms energy: -166.496077 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -31.930 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: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -348.790319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.790319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.790319 (E_RNA) where: Base-Base interactions energy: -207.770 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.619 local terms energy: -140.400544 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -16.132 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -243.729692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.729692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.729692 (E_RNA) where: Base-Base interactions energy: -107.499 where: short stacking energy: -64.909 Base-Backbone interact. energy: -1.707 local terms energy: -134.523758 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -14.753 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -169.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.219485 (E_RNA) where: Base-Base interactions energy: -65.588 where: short stacking energy: -52.313 Base-Backbone interact. energy: 1.243 local terms energy: -104.874757 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: 5.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -155.988950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.988950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.988950 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -36.518 Base-Backbone interact. energy: -1.367 local terms energy: -105.039619 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -156.852164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.852164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.852164 (E_RNA) where: Base-Base interactions energy: -61.052 where: short stacking energy: -51.801 Base-Backbone interact. energy: -0.544 local terms energy: -95.257035 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -554.969051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969051 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.062 local terms energy: -189.665788 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -541.011132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011132 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.755 local terms energy: -181.225206 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -52.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -432.464916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.464916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.464916 (E_RNA) where: Base-Base interactions energy: -258.177 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.333 local terms energy: -173.954979 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -27.198 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: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -440.370610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.370610 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -120.652 Base-Backbone interact. energy: -1.145 local terms energy: -167.146969 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -401.580291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.580291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.580291 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -106.327 Base-Backbone interact. energy: -1.087 local terms energy: -153.400018 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -365.764188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.764188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764188 (E_RNA) where: Base-Base interactions energy: -222.121 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.968 local terms energy: -142.674765 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -281.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.375197 (E_RNA) where: Base-Base interactions energy: -141.028 where: short stacking energy: -63.143 Base-Backbone interact. energy: 0.132 local terms energy: -140.479443 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -11.407 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -172.825876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.825876 (E_RNA) where: Base-Base interactions energy: -60.668 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.683 local terms energy: -111.475664 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: 1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -166.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.701175 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.393 local terms energy: -124.290118 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -7.654 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: 33 Temperature: 1.350000 Total energy: -182.054542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.054542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.054542 (E_RNA) where: Base-Base interactions energy: -62.907 where: short stacking energy: -46.994 Base-Backbone interact. energy: -1.208 local terms energy: -117.938991 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -538.731325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731325 (E_RNA) where: Base-Base interactions energy: -362.557 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.439 local terms energy: -175.735258 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -548.976967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976967 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -145.643 Base-Backbone interact. energy: -1.278 local terms energy: -177.995817 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -40.158 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -420.515720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.515720 (E_RNA) where: Base-Base interactions energy: -260.058 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.373 local terms energy: -160.085409 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -25.804 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -408.112755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.112755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.112755 (E_RNA) where: Base-Base interactions energy: -243.111 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.446 local terms energy: -164.555612 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -26.581 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -419.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.822268 (E_RNA) where: Base-Base interactions energy: -256.505 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.927 local terms energy: -164.243934 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -348.858281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858281 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -97.075 Base-Backbone interact. energy: 0.053 local terms energy: -137.626511 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -276.563578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.563578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.563578 (E_RNA) where: Base-Base interactions energy: -143.120 where: short stacking energy: -67.590 Base-Backbone interact. energy: -1.344 local terms energy: -132.099116 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -6.653 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -183.591957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.591957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.591957 (E_RNA) where: Base-Base interactions energy: -76.820 where: short stacking energy: -38.553 Base-Backbone interact. energy: -1.054 local terms energy: -105.717904 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: 8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -161.782019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.782019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.782019 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.502 local terms energy: -94.369891 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: 9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -141.954847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.954847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.954847 (E_RNA) where: Base-Base interactions energy: -42.271 where: short stacking energy: -19.036 Base-Backbone interact. energy: -0.436 local terms energy: -99.247945 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: 12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -548.183079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.183079 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.032 local terms energy: -188.446212 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -555.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474129 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.385 local terms energy: -187.536556 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -491.109275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.109275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109275 (E_RNA) where: Base-Base interactions energy: -323.542 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.614 local terms energy: -166.952584 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -447.708848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.708848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.708848 (E_RNA) where: Base-Base interactions energy: -274.915 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.523 local terms energy: -172.270131 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -399.173530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173530 (E_RNA) where: Base-Base interactions energy: -240.813 where: short stacking energy: -123.325 Base-Backbone interact. energy: -1.384 local terms energy: -156.976517 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -366.462104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.462104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.462104 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -103.044 Base-Backbone interact. energy: 0.917 local terms energy: -153.252891 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -277.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.211012 (E_RNA) where: Base-Base interactions energy: -149.274 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.757 local terms energy: -127.180596 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -185.922005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.922005 (E_RNA) where: Base-Base interactions energy: -74.606 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.215 local terms energy: -111.100523 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -161.994704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.994704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.994704 (E_RNA) where: Base-Base interactions energy: -56.377 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.036 local terms energy: -105.581900 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -0.835 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -149.822414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.822414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.822414 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -32.024 Base-Backbone interact. energy: -1.017 local terms energy: -106.981920 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: 13.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -552.131690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131690 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.713 local terms energy: -186.684759 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.340 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -552.812403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812403 (E_RNA) where: Base-Base interactions energy: -373.450 where: short stacking energy: -146.246 Base-Backbone interact. energy: -1.894 local terms energy: -177.467824 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -479.192919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.192919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.192919 (E_RNA) where: Base-Base interactions energy: -299.259 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.075 local terms energy: -179.859359 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -26.755 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -427.465983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.465983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.465983 (E_RNA) where: Base-Base interactions energy: -280.225 where: short stacking energy: -120.619 Base-Backbone interact. energy: -0.206 local terms energy: -147.035427 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -419.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.503928 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -128.381 Base-Backbone interact. energy: -2.427 local terms energy: -153.570231 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -327.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.897073 (E_RNA) where: Base-Base interactions energy: -190.899 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.582 local terms energy: -136.415735 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -17.537 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -261.412440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.412440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.412440 (E_RNA) where: Base-Base interactions energy: -142.474 where: short stacking energy: -65.804 Base-Backbone interact. energy: 1.681 local terms energy: -120.620192 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -4.778 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -183.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.095451 (E_RNA) where: Base-Base interactions energy: -64.542 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.551 local terms energy: -118.002183 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -168.610393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.610393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.610393 (E_RNA) where: Base-Base interactions energy: -56.766 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.651 local terms energy: -111.192760 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: 4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -159.943567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.943567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.943567 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.010 local terms energy: -109.678194 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 1.747 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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -538.136041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136041 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.593 local terms energy: -184.464889 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -560.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832886 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.654 local terms energy: -177.374885 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -454.120324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.120324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120324 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -120.286 Base-Backbone interact. energy: 1.692 local terms energy: -171.857309 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -432.621836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.621836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.621836 (E_RNA) where: Base-Base interactions energy: -267.664 where: short stacking energy: -117.773 Base-Backbone interact. energy: 0.067 local terms energy: -165.025083 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -409.393788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.393788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.393788 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -120.623 Base-Backbone interact. energy: 1.452 local terms energy: -156.399429 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.804 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -314.043915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.043915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.043915 (E_RNA) where: Base-Base interactions energy: -172.800 where: short stacking energy: -90.820 Base-Backbone interact. energy: 0.979 local terms energy: -142.223768 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -298.229943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.229943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.229943 (E_RNA) where: Base-Base interactions energy: -167.693 where: short stacking energy: -88.978 Base-Backbone interact. energy: 0.975 local terms energy: -131.511705 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -180.654896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.654896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.654896 (E_RNA) where: Base-Base interactions energy: -70.644 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.405 local terms energy: -109.606158 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -171.668378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.668378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.668378 (E_RNA) where: Base-Base interactions energy: -66.201 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.818 local terms energy: -104.649721 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: 5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -167.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.817309 (E_RNA) where: Base-Base interactions energy: -74.463 where: short stacking energy: -52.717 Base-Backbone interact. energy: -1.523 local terms energy: -91.830716 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -23.510 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: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -589.644945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.644945 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.909 local terms energy: -190.893903 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -29.054 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -523.173675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.173675 (E_RNA) where: Base-Base interactions energy: -339.630 where: short stacking energy: -151.237 Base-Backbone interact. energy: 0.599 local terms energy: -184.142199 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -430.612776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.612776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.612776 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -118.009 Base-Backbone interact. energy: 1.629 local terms energy: -155.763405 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -410.941400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.941400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.941400 (E_RNA) where: Base-Base interactions energy: -254.150 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.214 local terms energy: -156.577758 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -30.118 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -412.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.584114 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.617 local terms energy: -162.601960 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -34.741 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -335.658987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.658987 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -90.720 Base-Backbone interact. energy: -1.092 local terms energy: -127.835872 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -298.571223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.571223 (E_RNA) where: Base-Base interactions energy: -164.709 where: short stacking energy: -90.977 Base-Backbone interact. energy: 0.557 local terms energy: -134.419456 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -23.418 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -179.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.774118 (E_RNA) where: Base-Base interactions energy: -71.272 where: short stacking energy: -41.582 Base-Backbone interact. energy: -0.550 local terms energy: -107.951644 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -165.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.211551 (E_RNA) where: Base-Base interactions energy: -56.165 where: short stacking energy: -45.482 Base-Backbone interact. energy: 0.193 local terms energy: -109.239488 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -156.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.642124 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -43.769 Base-Backbone interact. energy: -2.030 local terms energy: -108.962021 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -587.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786943 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -158.661 Base-Backbone interact. energy: 0.241 local terms energy: -185.246338 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -44.609 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: 39 Temperature: 0.950000 Total energy: -529.920603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.920603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.920603 (E_RNA) where: Base-Base interactions energy: -348.215 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.141 local terms energy: -181.565090 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -37.811 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -486.010518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.010518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.010518 (E_RNA) where: Base-Base interactions energy: -319.417 where: short stacking energy: -129.355 Base-Backbone interact. energy: 0.060 local terms energy: -166.652778 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -26.770 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -436.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.053738 (E_RNA) where: Base-Base interactions energy: -263.026 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.432 local terms energy: -172.595683 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -375.589395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.589395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.589395 (E_RNA) where: Base-Base interactions energy: -216.408 where: short stacking energy: -88.992 Base-Backbone interact. energy: -1.889 local terms energy: -157.292284 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -270.616549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.616549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.616549 (E_RNA) where: Base-Base interactions energy: -144.972 where: short stacking energy: -74.597 Base-Backbone interact. energy: -1.197 local terms energy: -124.447734 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -13.701 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -289.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.928988 (E_RNA) where: Base-Base interactions energy: -163.387 where: short stacking energy: -64.579 Base-Backbone interact. energy: -1.134 local terms energy: -125.408434 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -194.729705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.729705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.729705 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.619 local terms energy: -115.166802 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -194.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.663857 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -56.672 Base-Backbone interact. energy: -0.242 local terms energy: -131.939930 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -26.603 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -163.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605605 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.565 local terms energy: -109.922612 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -583.999196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999196 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.717 local terms energy: -185.150913 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -524.209963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.209963 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.312 local terms energy: -184.487287 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -469.615730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.615730 (E_RNA) where: Base-Base interactions energy: -303.900 where: short stacking energy: -128.505 Base-Backbone interact. energy: 0.006 local terms energy: -165.721626 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -36.334 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -452.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.983077 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.154 local terms energy: -167.311050 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -362.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.213312 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.313 local terms energy: -141.654503 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -251.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.406239 (E_RNA) where: Base-Base interactions energy: -129.527 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.475 local terms energy: -121.404380 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -343.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020780 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -100.556 Base-Backbone interact. energy: -2.368 local terms energy: -134.652810 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -24.407 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: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -181.826571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.826571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.826571 (E_RNA) where: Base-Base interactions energy: -76.498 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.086 local terms energy: -105.242223 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -3.344 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: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -159.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.341724 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -41.603 Base-Backbone interact. energy: 2.156 local terms energy: -112.109873 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -160.846921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.846921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.846921 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.989 local terms energy: -109.295001 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -590.686972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686972 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.299 local terms energy: -182.701490 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.777 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -536.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359329 (E_RNA) where: Base-Base interactions energy: -333.601 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.546 local terms energy: -202.212272 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -471.249601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.249601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.249601 (E_RNA) where: Base-Base interactions energy: -305.818 where: short stacking energy: -144.546 Base-Backbone interact. energy: 0.261 local terms energy: -165.692629 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -43.674 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: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -445.928035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.928035 (E_RNA) where: Base-Base interactions energy: -281.413 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.720 local terms energy: -163.794163 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -381.122451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.122451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122451 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.156 local terms energy: -155.921242 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -329.689212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.689212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689212 (E_RNA) where: Base-Base interactions energy: -197.014 where: short stacking energy: -85.947 Base-Backbone interact. energy: 3.507 local terms energy: -136.182271 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -10.034 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -265.972052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.972052 (E_RNA) where: Base-Base interactions energy: -142.258 where: short stacking energy: -67.667 Base-Backbone interact. energy: 1.418 local terms energy: -125.132076 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -192.271282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.271282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.271282 (E_RNA) where: Base-Base interactions energy: -85.172 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.143 local terms energy: -106.956589 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -3.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -188.744903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.744903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.744903 (E_RNA) where: Base-Base interactions energy: -80.724 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.452 local terms energy: -108.472704 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -144.884668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.884668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.884668 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -34.604 Base-Backbone interact. energy: -2.126 local terms energy: -107.599185 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -593.998469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998469 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.463 local terms energy: -190.820957 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.712 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -516.765976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.765976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765976 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.357 local terms energy: -189.369611 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -470.273581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.273581 (E_RNA) where: Base-Base interactions energy: -308.849 where: short stacking energy: -125.643 Base-Backbone interact. energy: -0.513 local terms energy: -160.911281 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -433.884432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.884432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.884432 (E_RNA) where: Base-Base interactions energy: -262.965 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.681 local terms energy: -170.238351 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -361.934224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.934224 (E_RNA) where: Base-Base interactions energy: -214.327 where: short stacking energy: -104.571 Base-Backbone interact. energy: -2.109 local terms energy: -145.497888 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -341.069386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.069386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.069386 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.281 local terms energy: -145.473465 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -19.284 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -189.601849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.601849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.601849 (E_RNA) where: Base-Base interactions energy: -77.332 where: short stacking energy: -55.801 Base-Backbone interact. energy: 1.640 local terms energy: -113.910370 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -208.608816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.608816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.608816 (E_RNA) where: Base-Base interactions energy: -93.095 where: short stacking energy: -56.072 Base-Backbone interact. energy: -1.600 local terms energy: -113.913899 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -16.012 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: 42 Temperature: 1.300000 Total energy: -168.643611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.643611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.643611 (E_RNA) where: Base-Base interactions energy: -54.888 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.526 local terms energy: -113.229429 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -144.684797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.684797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.684797 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.836 local terms energy: -104.853620 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: 5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -602.069966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.069966 (E_RNA) where: Base-Base interactions energy: -411.739 where: short stacking energy: -154.568 Base-Backbone interact. energy: -1.213 local terms energy: -189.117424 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -498.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812613 (E_RNA) where: Base-Base interactions energy: -322.472 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.023 local terms energy: -176.317121 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -45.000 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -517.358830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.358830 (E_RNA) where: Base-Base interactions energy: -331.229 where: short stacking energy: -141.478 Base-Backbone interact. energy: -0.148 local terms energy: -185.981881 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.833 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -454.229448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.229448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.229448 (E_RNA) where: Base-Base interactions energy: -284.768 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.323 local terms energy: -169.138963 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -386.479428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.479428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.479428 (E_RNA) where: Base-Base interactions energy: -231.704 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.332 local terms energy: -154.443267 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -31.822 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -335.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.604174 (E_RNA) where: Base-Base interactions energy: -188.956 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.280 local terms energy: -146.368025 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -28.672 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -185.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.935953 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -59.378 Base-Backbone interact. energy: -1.369 local terms energy: -112.156382 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -21.376 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: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -216.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.942804 (E_RNA) where: Base-Base interactions energy: -103.867 where: short stacking energy: -53.862 Base-Backbone interact. energy: 0.024 local terms energy: -113.100266 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -217.945687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.945687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.945687 (E_RNA) where: Base-Base interactions energy: -97.266 where: short stacking energy: -62.377 Base-Backbone interact. energy: 2.506 local terms energy: -123.185134 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -186.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.839191 (E_RNA) where: Base-Base interactions energy: -66.005 where: short stacking energy: -38.464 Base-Backbone interact. energy: 2.080 local terms energy: -122.914985 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.003 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -589.602102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602102 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.878 local terms energy: -184.697209 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -509.793553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.793553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793553 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -150.573 Base-Backbone interact. energy: -1.569 local terms energy: -178.188072 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -42.656 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -528.572955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572955 (E_RNA) where: Base-Base interactions energy: -337.502 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.129 local terms energy: -190.941881 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -447.809486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.809486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809486 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.128 local terms energy: -171.150559 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -43.898 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -352.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.969352 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -107.677 Base-Backbone interact. energy: 0.621 local terms energy: -133.186021 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -19.037 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: 44 Temperature: 1.150000 Total energy: -378.176103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176103 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.106 local terms energy: -138.928639 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -273.038168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.038168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.038168 (E_RNA) where: Base-Base interactions energy: -146.219 where: short stacking energy: -72.584 Base-Backbone interact. energy: -1.146 local terms energy: -125.673258 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -10.835 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -175.042899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.042899 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -40.286 Base-Backbone interact. energy: -1.783 local terms energy: -104.453831 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: 5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -174.361193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.361193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.361193 (E_RNA) where: Base-Base interactions energy: -64.977 where: short stacking energy: -52.369 Base-Backbone interact. energy: 1.857 local terms energy: -111.240675 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: 4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -161.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.845940 (E_RNA) where: Base-Base interactions energy: -52.889 where: short stacking energy: -40.491 Base-Backbone interact. energy: -1.398 local terms energy: -107.558461 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -596.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498850 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -158.984 Base-Backbone interact. energy: -1.326 local terms energy: -190.607173 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.410 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -510.449228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449228 (E_RNA) where: Base-Base interactions energy: -317.379 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.734 local terms energy: -192.336644 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.066 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -504.134105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134105 (E_RNA) where: Base-Base interactions energy: -324.331 where: short stacking energy: -143.547 Base-Backbone interact. energy: -1.587 local terms energy: -178.216262 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -40.782 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -433.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.806194 (E_RNA) where: Base-Base interactions energy: -271.558 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.386 local terms energy: -161.862651 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -355.612767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612767 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.588 local terms energy: -142.302936 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -410.321540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.321540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.321540 (E_RNA) where: Base-Base interactions energy: -262.283 where: short stacking energy: -114.607 Base-Backbone interact. energy: 1.349 local terms energy: -149.387602 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -299.865330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.865330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.865330 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.975 local terms energy: -130.840191 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -163.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.880437 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -43.909 Base-Backbone interact. energy: 0.285 local terms energy: -103.819798 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.925 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -175.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.044549 (E_RNA) where: Base-Base interactions energy: -61.636 where: short stacking energy: -46.646 Base-Backbone interact. energy: -2.057 local terms energy: -111.351389 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -159.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.232373 (E_RNA) where: Base-Base interactions energy: -60.020 where: short stacking energy: -56.549 Base-Backbone interact. energy: -1.203 local terms energy: -98.008833 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: 3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -588.977790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977790 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -153.764 Base-Backbone interact. energy: 0.999 local terms energy: -178.425972 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -500.461528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.461528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.461528 (E_RNA) where: Base-Base interactions energy: -311.720 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.713 local terms energy: -188.028922 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -35.693 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -464.887830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.887830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887830 (E_RNA) where: Base-Base interactions energy: -298.591 where: short stacking energy: -135.989 Base-Backbone interact. energy: -1.790 local terms energy: -164.506696 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -483.689127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.689127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689127 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -137.152 Base-Backbone interact. energy: 0.056 local terms energy: -169.236411 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -417.802224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.802224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.802224 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.933 local terms energy: -155.964151 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -31.833 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -361.112104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.112104 (E_RNA) where: Base-Base interactions energy: -230.347 where: short stacking energy: -107.691 Base-Backbone interact. energy: 0.761 local terms energy: -131.526677 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -27.589 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -301.910540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.910540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910540 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -78.412 Base-Backbone interact. energy: 2.907 local terms energy: -137.336585 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -159.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.483672 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -59.304 Base-Backbone interact. energy: -1.136 local terms energy: -91.320649 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -171.100720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.100720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.100720 (E_RNA) where: Base-Base interactions energy: -59.091 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.564 local terms energy: -111.446196 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -162.375780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.375780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.375780 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -31.970 Base-Backbone interact. energy: 1.146 local terms energy: -120.327596 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -587.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369585 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.670 local terms energy: -197.283080 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -45.333 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -523.677967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.677967 (E_RNA) where: Base-Base interactions energy: -342.454 where: short stacking energy: -154.064 Base-Backbone interact. energy: 0.946 local terms energy: -182.170746 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -424.364128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.364128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.364128 (E_RNA) where: Base-Base interactions energy: -251.525 where: short stacking energy: -109.143 Base-Backbone interact. energy: 2.100 local terms energy: -174.939283 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -457.534619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534619 (E_RNA) where: Base-Base interactions energy: -285.673 where: short stacking energy: -133.735 Base-Backbone interact. energy: 0.273 local terms energy: -172.134826 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -478.432840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.432840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.432840 (E_RNA) where: Base-Base interactions energy: -307.986 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.576 local terms energy: -169.871081 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -41.842 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -419.514279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514279 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.191 local terms energy: -145.263711 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -310.018650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.018650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018650 (E_RNA) where: Base-Base interactions energy: -176.754 where: short stacking energy: -79.401 Base-Backbone interact. energy: -0.334 local terms energy: -132.930680 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -16.562 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: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -181.671316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.671316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.671316 (E_RNA) where: Base-Base interactions energy: -66.940 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.203 local terms energy: -114.528587 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -153.189976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.189976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.189976 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -41.069 Base-Backbone interact. energy: 1.369 local terms energy: -106.246286 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -9.506 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: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -166.819050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.819050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.819050 (E_RNA) where: Base-Base interactions energy: -47.859 where: short stacking energy: -43.445 Base-Backbone interact. energy: 1.936 local terms energy: -120.896329 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -578.516963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516963 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.754 local terms energy: -177.811401 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -41.121 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -525.871616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.871616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871616 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -146.493 Base-Backbone interact. energy: -1.896 local terms energy: -181.845664 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -456.094430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.094430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.094430 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.572 local terms energy: -184.888918 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -380.687148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.687148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.687148 (E_RNA) where: Base-Base interactions energy: -227.842 where: short stacking energy: -109.115 Base-Backbone interact. energy: -1.001 local terms energy: -151.844481 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -17.501 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -449.963848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963848 (E_RNA) where: Base-Base interactions energy: -282.911 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.280 local terms energy: -166.772902 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -407.835109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.835109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.835109 (E_RNA) where: Base-Base interactions energy: -259.153 where: short stacking energy: -107.368 Base-Backbone interact. energy: 0.137 local terms energy: -148.818717 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -301.263922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.263922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.263922 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -83.210 Base-Backbone interact. energy: -1.915 local terms energy: -126.470996 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -174.387759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.387759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.387759 (E_RNA) where: Base-Base interactions energy: -58.483 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.908 local terms energy: -114.996790 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -2.737 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -177.769693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.769693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.769693 (E_RNA) where: Base-Base interactions energy: -68.586 where: short stacking energy: -48.873 Base-Backbone interact. energy: -1.031 local terms energy: -108.152528 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -166.956800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.956800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.956800 (E_RNA) where: Base-Base interactions energy: -58.844 where: short stacking energy: -39.794 Base-Backbone interact. energy: -1.761 local terms energy: -106.351410 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: 4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -579.059979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059979 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -145.978 Base-Backbone interact. energy: -1.500 local terms energy: -182.691878 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -544.329146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329146 (E_RNA) where: Base-Base interactions energy: -352.836 where: short stacking energy: -158.575 Base-Backbone interact. energy: 0.078 local terms energy: -191.570834 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -492.253875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253875 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -149.937 Base-Backbone interact. energy: -1.075 local terms energy: -182.306842 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -472.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258303 (E_RNA) where: Base-Base interactions energy: -300.129 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.280 local terms energy: -171.849756 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -37.441 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -403.918921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.918921 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -107.241 Base-Backbone interact. energy: 0.998 local terms energy: -150.151332 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.494 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -420.017148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.017148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.017148 (E_RNA) where: Base-Base interactions energy: -264.655 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.289 local terms energy: -155.072554 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -303.814138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.814138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.814138 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.189 local terms energy: -125.463549 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -12.972 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -180.718328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.718328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.718328 (E_RNA) where: Base-Base interactions energy: -61.519 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.788 local terms energy: -118.411130 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: 0.745 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -229.874620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.874620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.874620 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -66.063 Base-Backbone interact. energy: -1.875 local terms energy: -99.646531 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -15.616 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -179.793670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.793670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.793670 (E_RNA) where: Base-Base interactions energy: -70.347 where: short stacking energy: -52.626 Base-Backbone interact. energy: 1.783 local terms energy: -111.229583 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -587.508729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508729 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.967 local terms energy: -184.810098 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -25.931 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -540.347010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347010 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.090 local terms energy: -185.569744 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -43.592 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -492.965537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965537 (E_RNA) where: Base-Base interactions energy: -312.975 where: short stacking energy: -152.025 Base-Backbone interact. energy: -1.779 local terms energy: -178.211733 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -478.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080180 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.315 local terms energy: -172.323922 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -448.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.625731 (E_RNA) where: Base-Base interactions energy: -297.087 where: short stacking energy: -123.836 Base-Backbone interact. energy: 0.230 local terms energy: -151.768229 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -35.438 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -404.575967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.575967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.575967 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.106 local terms energy: -155.957601 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -312.751130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.751130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.751130 (E_RNA) where: Base-Base interactions energy: -176.762 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.598 local terms energy: -135.391003 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -169.617456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.617456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.617456 (E_RNA) where: Base-Base interactions energy: -68.246 where: short stacking energy: -51.062 Base-Backbone interact. energy: 0.026 local terms energy: -101.397790 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: 3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -165.800477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.800477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.800477 (E_RNA) where: Base-Base interactions energy: -55.181 where: short stacking energy: -48.086 Base-Backbone interact. energy: 0.327 local terms energy: -110.946955 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -217.297982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297982 (E_RNA) where: Base-Base interactions energy: -107.229 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.549 local terms energy: -109.520123 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 4.250 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -582.745713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745713 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -147.735 Base-Backbone interact. energy: 1.099 local terms energy: -204.234117 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -533.749036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.749036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749036 (E_RNA) where: Base-Base interactions energy: -360.546 where: short stacking energy: -139.287 Base-Backbone interact. energy: 3.290 local terms energy: -176.493237 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -531.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548463 (E_RNA) where: Base-Base interactions energy: -350.916 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.181 local terms energy: -180.450755 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.554 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -471.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011791 (E_RNA) where: Base-Base interactions energy: -306.810 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.853 local terms energy: -163.348899 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -460.154354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.154354 (E_RNA) where: Base-Base interactions energy: -291.566 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.278 local terms energy: -168.310053 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -382.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.957069 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.263 local terms energy: -162.871536 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -36.687 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -295.881312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.881312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881312 (E_RNA) where: Base-Base interactions energy: -158.704 where: short stacking energy: -74.308 Base-Backbone interact. energy: -1.455 local terms energy: -135.722655 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -185.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.361143 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.116 local terms energy: -117.552447 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -177.506010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.506010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506010 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -49.197 Base-Backbone interact. energy: -1.905 local terms energy: -118.120884 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -15.963 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -202.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.746147 (E_RNA) where: Base-Base interactions energy: -96.815 where: short stacking energy: -61.602 Base-Backbone interact. energy: 0.777 local terms energy: -106.707851 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.923208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923208 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -157.056 Base-Backbone interact. energy: -1.792 local terms energy: -187.166558 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -544.356691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.356691 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.808 local terms energy: -197.313113 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -530.028441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.028441 (E_RNA) where: Base-Base interactions energy: -351.046 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.116 local terms energy: -178.866615 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.395 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -468.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.523895 (E_RNA) where: Base-Base interactions energy: -299.994 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.748 local terms energy: -167.781565 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -31.181 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: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -463.665113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.665113 (E_RNA) where: Base-Base interactions energy: -285.515 where: short stacking energy: -126.493 Base-Backbone interact. energy: -0.562 local terms energy: -177.588486 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -37.729 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -310.498456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.498456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.498456 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -71.253 Base-Backbone interact. energy: -1.050 local terms energy: -140.539268 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -299.128608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128608 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -79.049 Base-Backbone interact. energy: 3.989 local terms energy: -143.541541 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -15.612 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -190.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884731 (E_RNA) where: Base-Base interactions energy: -75.960 where: short stacking energy: -63.678 Base-Backbone interact. energy: 0.673 local terms energy: -115.597936 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -8.044 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: 52 Temperature: 1.300000 Total energy: -218.633201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.633201 (E_RNA) where: Base-Base interactions energy: -102.224 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.522 local terms energy: -115.886721 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -17.522 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -158.047160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.047160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.047160 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -36.391 Base-Backbone interact. energy: -0.374 local terms energy: -115.135708 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -587.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642427 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -145.127 Base-Backbone interact. energy: -0.745 local terms energy: -188.621560 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.584 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -525.435401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.435401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.435401 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -152.928 Base-Backbone interact. energy: 0.632 local terms energy: -172.958045 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -501.969447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.969447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.969447 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.431 local terms energy: -173.905366 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -41.598 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: 53 Temperature: 1.050000 Total energy: -494.890549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890549 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -147.171 Base-Backbone interact. energy: 3.025 local terms energy: -187.084894 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.952 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -429.875985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.875985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.875985 (E_RNA) where: Base-Base interactions energy: -268.422 where: short stacking energy: -116.567 Base-Backbone interact. energy: -0.257 local terms energy: -161.197833 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -303.718815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.718815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.718815 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.420 local terms energy: -152.084110 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -20.234 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -355.211183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.211183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.211183 (E_RNA) where: Base-Base interactions energy: -219.988 where: short stacking energy: -82.589 Base-Backbone interact. energy: -1.786 local terms energy: -133.437790 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -16.271 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -208.181735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.181735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.181735 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -55.677 Base-Backbone interact. energy: -0.205 local terms energy: -114.415630 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.491 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -189.283221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.283221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.283221 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -51.913 Base-Backbone interact. energy: -0.976 local terms energy: -115.505719 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -14.907 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -162.893480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.893480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893480 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.541 local terms energy: -112.729935 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -597.504179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.504179 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -143.722 Base-Backbone interact. energy: -3.097 local terms energy: -195.342185 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -52.202 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -525.707283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707283 (E_RNA) where: Base-Base interactions energy: -337.940 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.448 local terms energy: -188.215694 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -498.863008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863008 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.668 local terms energy: -180.726881 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -465.691115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.691115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.691115 (E_RNA) where: Base-Base interactions energy: -305.701 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.460 local terms energy: -159.530101 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -36.085 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -33.445 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -414.745443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.745443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.745443 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -123.006 Base-Backbone interact. energy: 0.137 local terms energy: -156.747111 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -35.102 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -333.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771867 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -84.186 Base-Backbone interact. energy: -0.606 local terms energy: -136.349583 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -368.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038893 (E_RNA) where: Base-Base interactions energy: -226.109 where: short stacking energy: -98.115 Base-Backbone interact. energy: 1.055 local terms energy: -142.985108 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -199.224400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.224400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.224400 (E_RNA) where: Base-Base interactions energy: -79.211 where: short stacking energy: -51.306 Base-Backbone interact. energy: -0.591 local terms energy: -119.422250 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: 2.980 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -159.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.241281 (E_RNA) where: Base-Base interactions energy: -66.821 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.638 local terms energy: -91.781926 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -0.610 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -176.652723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.652723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.652723 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -39.019 Base-Backbone interact. energy: 0.753 local terms energy: -88.593724 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -592.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133364 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -157.373 Base-Backbone interact. energy: 0.265 local terms energy: -190.852661 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -535.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.299703 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.875 local terms energy: -193.098334 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -490.559913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.559913 (E_RNA) where: Base-Base interactions energy: -317.117 where: short stacking energy: -128.566 Base-Backbone interact. energy: 5.203 local terms energy: -178.646603 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -482.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.096830 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.873 local terms energy: -178.425315 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -413.629402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.629402 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -108.775 Base-Backbone interact. energy: 0.232 local terms energy: -145.273189 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -18.772 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -367.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.327723 (E_RNA) where: Base-Base interactions energy: -223.120 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.554 local terms energy: -143.652921 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -304.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.662863 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -83.599 Base-Backbone interact. energy: 1.414 local terms energy: -140.239756 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -16.257 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -215.761472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.761472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.761472 (E_RNA) where: Base-Base interactions energy: -99.590 where: short stacking energy: -59.724 Base-Backbone interact. energy: 0.551 local terms energy: -116.721850 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -8.207 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -161.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.942932 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -37.761 Base-Backbone interact. energy: -0.065 local terms energy: -102.999556 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -150.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.334045 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -35.428 Base-Backbone interact. energy: -1.831 local terms energy: -91.723757 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: 5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -601.093579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093579 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -161.003 Base-Backbone interact. energy: -2.174 local terms energy: -191.137022 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -519.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159744 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.636 local terms energy: -179.200418 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -512.739844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.739844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739844 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -144.840 Base-Backbone interact. energy: -3.403 local terms energy: -176.225803 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.374 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -470.721043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.721043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721043 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -135.479 Base-Backbone interact. energy: -1.087 local terms energy: -175.027657 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -438.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.107788 (E_RNA) where: Base-Base interactions energy: -270.505 where: short stacking energy: -118.519 Base-Backbone interact. energy: -2.086 local terms energy: -165.516407 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -32.702 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -396.730751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.730751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.730751 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -106.328 Base-Backbone interact. energy: -0.472 local terms energy: -145.946711 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -28.971 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -287.215418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215418 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.883 local terms energy: -132.136728 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -204.174463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.174463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.174463 (E_RNA) where: Base-Base interactions energy: -78.247 where: short stacking energy: -50.681 Base-Backbone interact. energy: 2.119 local terms energy: -128.047118 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -201.126863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126863 (E_RNA) where: Base-Base interactions energy: -80.356 where: short stacking energy: -58.638 Base-Backbone interact. energy: 0.092 local terms energy: -120.863453 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -150.903267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.903267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.903267 (E_RNA) where: Base-Base interactions energy: -57.648 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.129 local terms energy: -93.126249 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.554005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554005 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -148.374 Base-Backbone interact. energy: -2.450 local terms energy: -181.660733 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -536.988398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988398 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -152.917 Base-Backbone interact. energy: -1.451 local terms energy: -178.726765 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.207 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -499.503122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.503122 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.989 local terms energy: -178.335899 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -488.248050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.248050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.248050 (E_RNA) where: Base-Base interactions energy: -305.777 where: short stacking energy: -121.179 Base-Backbone interact. energy: -1.011 local terms energy: -181.459893 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -438.316705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.316705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.316705 (E_RNA) where: Base-Base interactions energy: -281.043 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.528 local terms energy: -156.745045 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -408.721674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.721674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721674 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -111.060 Base-Backbone interact. energy: 3.645 local terms energy: -160.264441 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -259.029577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029577 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -65.083 Base-Backbone interact. energy: -1.250 local terms energy: -114.376353 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -184.253114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.253114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.253114 (E_RNA) where: Base-Base interactions energy: -75.080 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.785 local terms energy: -108.388217 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -166.162408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.162408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.162408 (E_RNA) where: Base-Base interactions energy: -55.194 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.202 local terms energy: -110.767204 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -1.525 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: 57 Temperature: 1.350000 Total energy: -177.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.107771 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.641 local terms energy: -118.368931 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -545.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715243 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -162.117 Base-Backbone interact. energy: -1.065 local terms energy: -183.039373 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -579.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248061 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.746 local terms energy: -186.219675 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -499.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.792965 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -144.886 Base-Backbone interact. energy: -1.051 local terms energy: -172.659053 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -41.667 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -477.391131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391131 (E_RNA) where: Base-Base interactions energy: -295.188 where: short stacking energy: -128.371 Base-Backbone interact. energy: -1.148 local terms energy: -181.055255 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -36.217 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: 58 Temperature: 1.100000 Total energy: -402.055368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055368 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -103.256 Base-Backbone interact. energy: -0.161 local terms energy: -153.508960 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -425.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.826910 (E_RNA) where: Base-Base interactions energy: -292.991 where: short stacking energy: -108.279 Base-Backbone interact. energy: 0.674 local terms energy: -133.510694 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -14.345 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -190.378907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.378907 (E_RNA) where: Base-Base interactions energy: -68.078 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.564 local terms energy: -121.737249 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -242.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392574 (E_RNA) where: Base-Base interactions energy: -118.339 where: short stacking energy: -62.631 Base-Backbone interact. energy: -1.300 local terms energy: -122.753611 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -29.551 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -166.247846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.247846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.247846 (E_RNA) where: Base-Base interactions energy: -66.561 where: short stacking energy: -53.547 Base-Backbone interact. energy: 0.876 local terms energy: -100.562808 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -6.500 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: 58 Temperature: 1.350000 Total energy: -160.188644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.188644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.188644 (E_RNA) where: Base-Base interactions energy: -51.068 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.225 local terms energy: -108.895496 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: 0.804 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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -531.047734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.047734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047734 (E_RNA) where: Base-Base interactions energy: -339.814 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.144 local terms energy: -191.089561 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -577.851205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851205 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -141.165 Base-Backbone interact. energy: -1.034 local terms energy: -192.295151 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -27.669 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -513.820114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820114 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -158.297 Base-Backbone interact. energy: 0.337 local terms energy: -170.078157 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -23.256 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -510.019681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019681 (E_RNA) where: Base-Base interactions energy: -332.894 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.676 local terms energy: -176.449854 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -429.438959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.438959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.438959 (E_RNA) where: Base-Base interactions energy: -267.016 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.206 local terms energy: -162.216711 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -404.626195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.626195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.626195 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.730 local terms energy: -147.919688 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -260.293094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.293094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.293094 (E_RNA) where: Base-Base interactions energy: -127.120 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.821 local terms energy: -132.352258 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -273.172970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.172970 (E_RNA) where: Base-Base interactions energy: -146.092 where: short stacking energy: -70.850 Base-Backbone interact. energy: 0.435 local terms energy: -127.515683 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -19.250 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -176.837725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.837725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.837725 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.925 local terms energy: -117.446094 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -151.088956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.088956 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -43.597 Base-Backbone interact. energy: 1.664 local terms energy: -106.972065 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -585.095104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095104 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -149.994 Base-Backbone interact. energy: -1.694 local terms energy: -195.668937 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -525.255369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.255369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255369 (E_RNA) where: Base-Base interactions energy: -335.540 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.128 local terms energy: -189.587151 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.868 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -523.430338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.430338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.430338 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.214 local terms energy: -168.907527 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.612 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: 60 Temperature: 1.050000 Total energy: -507.924603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924603 (E_RNA) where: Base-Base interactions energy: -333.033 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.690 local terms energy: -175.582188 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -411.801059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.801059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.801059 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.374 local terms energy: -154.783020 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -394.204263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204263 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.759 local terms energy: -159.147379 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -28.989 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -327.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946938 (E_RNA) where: Base-Base interactions energy: -203.204 where: short stacking energy: -84.110 Base-Backbone interact. energy: -1.735 local terms energy: -123.008250 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -15.205 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -258.743502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.743502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.743502 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -66.802 Base-Backbone interact. energy: -1.852 local terms energy: -129.558485 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -163.078459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.078459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.078459 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -39.179 Base-Backbone interact. energy: -1.460 local terms energy: -103.163734 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: 7.323 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -160.311006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.311006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.311006 (E_RNA) where: Base-Base interactions energy: -51.878 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.031 local terms energy: -108.401952 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.370 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -594.732405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732405 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -145.152 Base-Backbone interact. energy: -1.663 local terms energy: -183.984503 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -43.019 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -504.025649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.025649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025649 (E_RNA) where: Base-Base interactions energy: -331.369 where: short stacking energy: -147.461 Base-Backbone interact. energy: -1.052 local terms energy: -171.604860 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.078 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -508.325459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.325459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.325459 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.320 local terms energy: -194.213568 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -47.503 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -519.552037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552037 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.555 local terms energy: -171.637381 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -437.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248306 (E_RNA) where: Base-Base interactions energy: -280.164 where: short stacking energy: -134.789 Base-Backbone interact. energy: 0.449 local terms energy: -157.533886 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -392.938027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.938027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.938027 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -101.172 Base-Backbone interact. energy: 0.831 local terms energy: -152.248175 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -324.196488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.196488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196488 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -80.323 Base-Backbone interact. energy: -0.453 local terms energy: -134.168795 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -236.074653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.074653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.074653 (E_RNA) where: Base-Base interactions energy: -113.180 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.712 local terms energy: -122.183060 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: 1.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -192.825625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.825625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.825625 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -52.994 Base-Backbone interact. energy: -1.002 local terms energy: -119.158970 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -157.620650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.620650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.620650 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -44.025 Base-Backbone interact. energy: -0.238 local terms energy: -108.130389 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -523.530965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530965 (E_RNA) where: Base-Base interactions energy: -341.574 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.095 local terms energy: -181.862432 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -571.276718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.276718 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -140.724 Base-Backbone interact. energy: -1.985 local terms energy: -180.016604 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -43.267 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -543.619479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619479 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.964 local terms energy: -179.700214 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -509.189606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.189606 (E_RNA) where: Base-Base interactions energy: -326.762 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.243 local terms energy: -182.184553 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -455.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.895192 (E_RNA) where: Base-Base interactions energy: -296.627 where: short stacking energy: -131.272 Base-Backbone interact. energy: -0.617 local terms energy: -158.650491 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -400.738185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.738185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.738185 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -107.971 Base-Backbone interact. energy: 0.126 local terms energy: -153.042758 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -308.126561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.126561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.126561 (E_RNA) where: Base-Base interactions energy: -170.964 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.617 local terms energy: -136.546205 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -14.308 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -226.995586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.995586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.995586 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -58.392 Base-Backbone interact. energy: 2.219 local terms energy: -127.392704 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -174.079489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079489 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -46.314 Base-Backbone interact. energy: 1.810 local terms energy: -121.121150 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -147.167103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.167103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.167103 (E_RNA) where: Base-Base interactions energy: -50.306 where: short stacking energy: -49.904 Base-Backbone interact. energy: -0.165 local terms energy: -96.696250 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -520.214056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214056 (E_RNA) where: Base-Base interactions energy: -331.723 where: short stacking energy: -148.785 Base-Backbone interact. energy: 0.611 local terms energy: -189.102692 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -588.459868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459868 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.769 local terms energy: -176.126479 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -522.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.356826 (E_RNA) where: Base-Base interactions energy: -346.021 where: short stacking energy: -147.450 Base-Backbone interact. energy: 0.134 local terms energy: -176.469859 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -47.627 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -497.902458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.902458 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.568 local terms energy: -173.127227 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -47.791 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -435.556159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.556159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.556159 (E_RNA) where: Base-Base interactions energy: -278.005 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.709 local terms energy: -156.841853 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -404.554345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.554345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.554345 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.059 local terms energy: -150.217873 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -304.528130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.528130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.528130 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -78.804 Base-Backbone interact. energy: -0.711 local terms energy: -121.082841 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -168.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697664 (E_RNA) where: Base-Base interactions energy: -38.602 where: short stacking energy: -34.824 Base-Backbone interact. energy: -1.759 local terms energy: -128.336886 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -211.843125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.843125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.843125 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -55.232 Base-Backbone interact. energy: 0.189 local terms energy: -109.954523 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -163.463985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.463985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.463985 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -52.332 Base-Backbone interact. energy: -0.242 local terms energy: -110.890149 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -587.242815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242815 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -157.071 Base-Backbone interact. energy: -1.389 local terms energy: -178.895137 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -512.093262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.093262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.093262 (E_RNA) where: Base-Base interactions energy: -341.961 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.385 local terms energy: -169.747884 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -39.694 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -515.138469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.138469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.138469 (E_RNA) where: Base-Base interactions energy: -339.376 where: short stacking energy: -138.402 Base-Backbone interact. energy: -0.677 local terms energy: -175.086156 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -516.377361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377361 (E_RNA) where: Base-Base interactions energy: -347.056 where: short stacking energy: -157.293 Base-Backbone interact. energy: 0.248 local terms energy: -169.569442 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -449.599412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.599412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.599412 (E_RNA) where: Base-Base interactions energy: -283.550 where: short stacking energy: -112.227 Base-Backbone interact. energy: 0.124 local terms energy: -166.173367 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.792140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.792140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.792140 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.602 local terms energy: -140.441201 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -23.071 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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -319.690990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.690990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.690990 (E_RNA) where: Base-Base interactions energy: -172.225 where: short stacking energy: -92.948 Base-Backbone interact. energy: -1.033 local terms energy: -146.433397 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -18.446 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -180.578697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.578697 (E_RNA) where: Base-Base interactions energy: -62.438 where: short stacking energy: -53.992 Base-Backbone interact. energy: -1.831 local terms energy: -116.309622 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -213.376990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.376990 (E_RNA) where: Base-Base interactions energy: -101.533 where: short stacking energy: -49.618 Base-Backbone interact. energy: -0.615 local terms energy: -111.229235 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: 3.775 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -156.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.210141 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.491 local terms energy: -107.553320 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -604.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757295 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -151.593 Base-Backbone interact. energy: -1.417 local terms energy: -201.630741 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -51.636 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -524.750300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.750300 (E_RNA) where: Base-Base interactions energy: -337.546 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.273 local terms energy: -186.931927 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -501.720000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.720000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720000 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -150.035 Base-Backbone interact. energy: 2.505 local terms energy: -190.446052 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -508.661056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.661056 (E_RNA) where: Base-Base interactions energy: -339.613 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.682 local terms energy: -168.366139 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.793 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -415.019384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.019384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.019384 (E_RNA) where: Base-Base interactions energy: -264.919 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.919 local terms energy: -149.181826 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -26.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -405.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.067865 (E_RNA) where: Base-Base interactions energy: -249.050 where: short stacking energy: -116.890 Base-Backbone interact. energy: 1.164 local terms energy: -157.181842 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -19.005 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -287.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.090538 (E_RNA) where: Base-Base interactions energy: -177.513 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.489 local terms energy: -109.088385 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -220.560406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.560406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.560406 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -51.613 Base-Backbone interact. energy: 4.537 local terms energy: -127.123719 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -164.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.556058 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -39.165 Base-Backbone interact. energy: 1.267 local terms energy: -114.404431 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: 3.457 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -160.363353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.363353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.363353 (E_RNA) where: Base-Base interactions energy: -53.406 where: short stacking energy: -30.176 Base-Backbone interact. energy: -0.976 local terms energy: -105.981322 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: 8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -594.273802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273802 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -153.849 Base-Backbone interact. energy: -1.520 local terms energy: -193.178440 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.897 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -502.558241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.558241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.558241 (E_RNA) where: Base-Base interactions energy: -325.916 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.725 local terms energy: -175.917834 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -508.895023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.895023 (E_RNA) where: Base-Base interactions energy: -334.625 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.613 local terms energy: -173.657226 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -489.688939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.688939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688939 (E_RNA) where: Base-Base interactions energy: -307.498 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.281 local terms energy: -181.910141 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -438.756490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.756490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.756490 (E_RNA) where: Base-Base interactions energy: -274.579 where: short stacking energy: -120.854 Base-Backbone interact. energy: -1.155 local terms energy: -163.023064 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -419.919474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.919474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.919474 (E_RNA) where: Base-Base interactions energy: -280.073 where: short stacking energy: -116.093 Base-Backbone interact. energy: -1.291 local terms energy: -138.555622 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -297.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.765298 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -89.329 Base-Backbone interact. energy: 2.089 local terms energy: -134.440341 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -11.381 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -211.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.319535 (E_RNA) where: Base-Base interactions energy: -104.026 where: short stacking energy: -60.358 Base-Backbone interact. energy: -1.539 local terms energy: -105.754614 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -183.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.566967 (E_RNA) where: Base-Base interactions energy: -61.871 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.306 local terms energy: -121.389640 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -155.175919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.175919 (E_RNA) where: Base-Base interactions energy: -53.068 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.609 local terms energy: -101.498843 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: 10.276 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -582.279865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.279865 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -149.839 Base-Backbone interact. energy: -3.024 local terms energy: -189.058438 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -526.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133743 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.148 local terms energy: -184.491837 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -504.540135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.540135 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.196 local terms energy: -175.813009 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -444.565742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.565742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.565742 (E_RNA) where: Base-Base interactions energy: -279.883 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.289 local terms energy: -164.394301 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -455.608077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.608077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608077 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.157 local terms energy: -155.462373 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -422.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744208 (E_RNA) where: Base-Base interactions energy: -271.821 where: short stacking energy: -117.206 Base-Backbone interact. energy: -1.212 local terms energy: -149.711014 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -289.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.610426 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.327 local terms energy: -128.529636 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -12.928 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -219.318995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.318995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.318995 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.657 local terms energy: -112.508365 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -3.626 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: 67 Temperature: 1.300000 Total energy: -189.619603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.619603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.619603 (E_RNA) where: Base-Base interactions energy: -80.958 where: short stacking energy: -41.601 Base-Backbone interact. energy: 0.414 local terms energy: -109.075929 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -148.832383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.832383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.832383 (E_RNA) where: Base-Base interactions energy: -40.960 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.634 local terms energy: -107.238310 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: 7.590 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: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -572.421134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421134 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.899 local terms energy: -187.169646 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -31.704 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -554.396548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.396548 (E_RNA) where: Base-Base interactions energy: -356.609 where: short stacking energy: -161.364 Base-Backbone interact. energy: 0.942 local terms energy: -198.729590 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -494.733573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.733573 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.372 local terms energy: -178.944052 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -39.311 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -483.834267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.834267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834267 (E_RNA) where: Base-Base interactions energy: -311.450 where: short stacking energy: -135.258 Base-Backbone interact. energy: -1.868 local terms energy: -170.516019 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -41.688 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -457.082129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082129 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -140.734 Base-Backbone interact. energy: -1.177 local terms energy: -168.292682 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -405.590997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.590997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.590997 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -106.668 Base-Backbone interact. energy: 0.238 local terms energy: -138.127584 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -21.945 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -300.040109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.040109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040109 (E_RNA) where: Base-Base interactions energy: -174.033 where: short stacking energy: -92.831 Base-Backbone interact. energy: -1.033 local terms energy: -124.974151 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -230.918127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.918127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.918127 (E_RNA) where: Base-Base interactions energy: -118.523 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.634 local terms energy: -111.761105 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -167.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.556321 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -48.271 Base-Backbone interact. energy: 3.309 local terms energy: -100.119930 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -153.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.579293 (E_RNA) where: Base-Base interactions energy: -50.438 where: short stacking energy: -41.412 Base-Backbone interact. energy: 0.571 local terms energy: -103.712006 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.620 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -578.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536765 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -150.735 Base-Backbone interact. energy: -1.368 local terms energy: -180.285725 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -544.147150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.147150 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.224 local terms energy: -192.324620 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -53.871 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -528.165085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.165085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165085 (E_RNA) where: Base-Base interactions energy: -346.983 where: short stacking energy: -147.088 Base-Backbone interact. energy: -1.988 local terms energy: -179.194040 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -507.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502437 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.219 local terms energy: -183.962276 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -456.262515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.262515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.262515 (E_RNA) where: Base-Base interactions energy: -294.225 where: short stacking energy: -125.328 Base-Backbone interact. energy: -0.504 local terms energy: -161.533915 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -42.068 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: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -413.158629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.158629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.158629 (E_RNA) where: Base-Base interactions energy: -274.290 where: short stacking energy: -104.185 Base-Backbone interact. energy: -0.791 local terms energy: -138.077677 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -319.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.743296 (E_RNA) where: Base-Base interactions energy: -171.166 where: short stacking energy: -91.863 Base-Backbone interact. energy: 0.599 local terms energy: -149.176437 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -239.126507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.126507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.126507 (E_RNA) where: Base-Base interactions energy: -111.963 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.941 local terms energy: -126.221934 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -5.171 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: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -166.902788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.902788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.902788 (E_RNA) where: Base-Base interactions energy: -58.562 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.503 local terms energy: -107.837715 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: 6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -178.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.834775 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -38.807 Base-Backbone interact. energy: 0.046 local terms energy: -104.308521 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: 10.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -580.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333596 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -150.325 Base-Backbone interact. energy: -2.124 local terms energy: -183.285010 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -24.300 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -541.878883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878883 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -159.928 Base-Backbone interact. energy: 1.184 local terms energy: -193.099225 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -519.510266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510266 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -140.782 Base-Backbone interact. energy: 0.642 local terms energy: -169.386713 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -42.384 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -483.796566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796566 (E_RNA) where: Base-Base interactions energy: -310.754 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.190 local terms energy: -172.852133 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -45.053 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -487.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.982372 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -136.998 Base-Backbone interact. energy: 0.306 local terms energy: -164.407401 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.894 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -404.310698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.310698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.310698 (E_RNA) where: Base-Base interactions energy: -256.227 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.862 local terms energy: -147.222101 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -21.939 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -273.268837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.268837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.268837 (E_RNA) where: Base-Base interactions energy: -142.617 where: short stacking energy: -72.338 Base-Backbone interact. energy: 0.126 local terms energy: -130.777270 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -299.065768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065768 (E_RNA) where: Base-Base interactions energy: -165.213 where: short stacking energy: -88.440 Base-Backbone interact. energy: -1.534 local terms energy: -132.318641 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -20.768 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: 70 Temperature: 1.300000 Total energy: -165.163867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.163867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163867 (E_RNA) where: Base-Base interactions energy: -56.742 where: short stacking energy: -39.301 Base-Backbone interact. energy: -1.315 local terms energy: -107.107335 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -151.407104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.407104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.407104 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -46.722 Base-Backbone interact. energy: -0.416 local terms energy: -104.073441 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -585.339756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339756 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -148.289 Base-Backbone interact. energy: -1.119 local terms energy: -185.184532 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -548.437455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.437455 (E_RNA) where: Base-Base interactions energy: -359.067 where: short stacking energy: -148.687 Base-Backbone interact. energy: -1.368 local terms energy: -188.002943 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -505.370125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.370125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370125 (E_RNA) where: Base-Base interactions energy: -338.831 where: short stacking energy: -157.216 Base-Backbone interact. energy: -2.155 local terms energy: -164.384853 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -490.888677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.888677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.888677 (E_RNA) where: Base-Base interactions energy: -326.074 where: short stacking energy: -125.877 Base-Backbone interact. energy: 0.439 local terms energy: -165.254040 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -35.508 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -480.773496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.773496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773496 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.322 local terms energy: -163.509517 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -28.440 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -426.496596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.496596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.496596 (E_RNA) where: Base-Base interactions energy: -267.402 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.399 local terms energy: -158.695759 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -26.839 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -230.596922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596922 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -69.311 Base-Backbone interact. energy: -0.409 local terms energy: -114.827498 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -13.453 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -285.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.382205 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -76.030 Base-Backbone interact. energy: -0.141 local terms energy: -126.217607 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -179.794433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.794433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.794433 (E_RNA) where: Base-Base interactions energy: -74.632 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.385 local terms energy: -104.777484 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -146.785869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.785869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.785869 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.021 local terms energy: -111.206867 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: 2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -591.491541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491541 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.903 local terms energy: -183.600213 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -534.433365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.433365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433365 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.355 local terms energy: -181.267670 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -533.212720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.212720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212720 (E_RNA) where: Base-Base interactions energy: -344.971 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.969 local terms energy: -187.272701 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -476.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493096 (E_RNA) where: Base-Base interactions energy: -302.294 where: short stacking energy: -131.061 Base-Backbone interact. energy: 1.144 local terms energy: -175.343722 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -443.376181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.376181 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.743 local terms energy: -166.245630 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -396.314278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.314278 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.245 local terms energy: -148.528291 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -299.742818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.742818 (E_RNA) where: Base-Base interactions energy: -155.793 where: short stacking energy: -72.564 Base-Backbone interact. energy: -1.750 local terms energy: -142.199699 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -174.554798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.554798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.554798 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.213 local terms energy: -113.175625 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.209 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -164.336909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.336909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.336909 (E_RNA) where: Base-Base interactions energy: -69.446 where: short stacking energy: -44.852 Base-Backbone interact. energy: 0.326 local terms energy: -95.217352 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -155.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.486523 (E_RNA) where: Base-Base interactions energy: -45.611 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.304 local terms energy: -109.570978 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -585.459215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459215 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -157.818 Base-Backbone interact. energy: -1.385 local terms energy: -184.027212 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -48.333 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -543.508763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508763 (E_RNA) where: Base-Base interactions energy: -348.979 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.113 local terms energy: -194.416483 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -464.942209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.942209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.942209 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.651 local terms energy: -171.698581 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -463.615611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.615611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615611 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.242 local terms energy: -175.347149 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -465.401439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.401439 (E_RNA) where: Base-Base interactions energy: -312.094 where: short stacking energy: -142.008 Base-Backbone interact. energy: 2.002 local terms energy: -155.310127 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -416.033609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.033609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.033609 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -104.705 Base-Backbone interact. energy: -0.754 local terms energy: -151.359530 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -299.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.174704 (E_RNA) where: Base-Base interactions energy: -158.655 where: short stacking energy: -88.133 Base-Backbone interact. energy: 0.652 local terms energy: -141.171790 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -191.491324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.491324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.491324 (E_RNA) where: Base-Base interactions energy: -86.654 where: short stacking energy: -48.181 Base-Backbone interact. energy: 3.154 local terms energy: -107.991324 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -173.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.200239 (E_RNA) where: Base-Base interactions energy: -61.499 where: short stacking energy: -49.870 Base-Backbone interact. energy: -1.318 local terms energy: -110.382609 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -151.911755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.911755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.911755 (E_RNA) where: Base-Base interactions energy: -45.019 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.011 local terms energy: -106.881059 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -0.565 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -558.348000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348000 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -150.097 Base-Backbone interact. energy: -1.174 local terms energy: -192.324077 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -578.491906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491906 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -139.781 Base-Backbone interact. energy: -1.110 local terms energy: -177.432803 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -26.739 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -501.993027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.993027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.993027 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.911 local terms energy: -180.028953 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -27.229 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -449.329595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329595 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.367 local terms energy: -167.725900 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -36.938 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -423.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975271 (E_RNA) where: Base-Base interactions energy: -272.025 where: short stacking energy: -100.273 Base-Backbone interact. energy: -1.287 local terms energy: -150.663880 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -15.187 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -464.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717306 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.370 local terms energy: -157.010359 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -311.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.184244 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -84.040 Base-Backbone interact. energy: -1.140 local terms energy: -148.973748 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -21.505 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -220.644885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644885 (E_RNA) where: Base-Base interactions energy: -117.037 where: short stacking energy: -62.378 Base-Backbone interact. energy: 0.416 local terms energy: -104.023769 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: 4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -169.908431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.908431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.908431 (E_RNA) where: Base-Base interactions energy: -58.831 where: short stacking energy: -51.652 Base-Backbone interact. energy: -0.510 local terms energy: -110.566994 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -181.156112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.156112 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.389 local terms energy: -116.299543 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -558.946981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.946981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.946981 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -156.371 Base-Backbone interact. energy: -0.519 local terms energy: -179.334921 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.851 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -568.008245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008245 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.882 local terms energy: -170.117991 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -514.420340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.420340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420340 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -143.985 Base-Backbone interact. energy: 0.695 local terms energy: -172.385653 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -431.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.673561 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.953 local terms energy: -160.900033 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -444.062931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.062931 (E_RNA) where: Base-Base interactions energy: -274.280 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.534 local terms energy: -169.249273 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -31.829 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -452.153901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153901 (E_RNA) where: Base-Base interactions energy: -286.900 where: short stacking energy: -121.751 Base-Backbone interact. energy: 2.261 local terms energy: -167.514660 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -312.797643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797643 (E_RNA) where: Base-Base interactions energy: -170.446 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.312 local terms energy: -142.039328 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -186.212855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.212855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.212855 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -46.192 Base-Backbone interact. energy: -2.995 local terms energy: -116.786874 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -217.985877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.985877 (E_RNA) where: Base-Base interactions energy: -95.286 where: short stacking energy: -48.578 Base-Backbone interact. energy: 0.201 local terms energy: -122.900935 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -11.646 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: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -164.090707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.090707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.090707 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -46.174 Base-Backbone interact. energy: -1.090 local terms energy: -107.100861 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: 0.361 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -583.610819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610819 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -142.512 Base-Backbone interact. energy: -1.739 local terms energy: -187.085506 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -552.862912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862912 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -156.420 Base-Backbone interact. energy: 1.742 local terms energy: -179.776444 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -44.592 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -506.537961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.537961 (E_RNA) where: Base-Base interactions energy: -337.195 where: short stacking energy: -143.105 Base-Backbone interact. energy: -1.959 local terms energy: -167.384101 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -39.525 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -474.824364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.824364 (E_RNA) where: Base-Base interactions energy: -299.444 where: short stacking energy: -125.957 Base-Backbone interact. energy: -1.011 local terms energy: -174.368910 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -477.381050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.381050 (E_RNA) where: Base-Base interactions energy: -303.816 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.117 local terms energy: -173.448273 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -436.850710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.850710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.850710 (E_RNA) where: Base-Base interactions energy: -284.500 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.481 local terms energy: -151.869826 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.840 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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -301.941209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941209 (E_RNA) where: Base-Base interactions energy: -177.753 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.021 local terms energy: -124.166758 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -24.182 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -176.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.829979 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.734 local terms energy: -109.696556 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -13.167 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: 76 Temperature: 1.300000 Total energy: -226.135894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.135894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.135894 (E_RNA) where: Base-Base interactions energy: -113.676 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.395 local terms energy: -112.064544 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -150.666806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.666806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.666806 (E_RNA) where: Base-Base interactions energy: -55.482 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.708 local terms energy: -94.477015 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -591.287962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287962 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -142.379 Base-Backbone interact. energy: -1.198 local terms energy: -186.057354 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -44.617 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -550.505764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505764 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.943 local terms energy: -189.162533 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -505.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.562172 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.281 local terms energy: -177.501104 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -39.330 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -474.966500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.966500 (E_RNA) where: Base-Base interactions energy: -296.543 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.514 local terms energy: -177.909628 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -445.497260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.497260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.497260 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -118.180 Base-Backbone interact. energy: -1.040 local terms energy: -147.930827 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -440.682010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682010 (E_RNA) where: Base-Base interactions energy: -288.374 where: short stacking energy: -113.585 Base-Backbone interact. energy: 4.937 local terms energy: -157.245802 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -313.843786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.843786 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -84.089 Base-Backbone interact. energy: 2.595 local terms energy: -119.384238 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -228.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.333990 (E_RNA) where: Base-Base interactions energy: -101.236 where: short stacking energy: -59.101 Base-Backbone interact. energy: -0.981 local terms energy: -126.116551 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -164.721719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.721719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.721719 (E_RNA) where: Base-Base interactions energy: -52.804 where: short stacking energy: -34.919 Base-Backbone interact. energy: 0.128 local terms energy: -112.045654 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: 5.636 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -158.085394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.085394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.085394 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -37.425 Base-Backbone interact. energy: -0.795 local terms energy: -113.097032 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -591.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143367 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -154.206 Base-Backbone interact. energy: -2.037 local terms energy: -188.601927 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -533.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664750 (E_RNA) where: Base-Base interactions energy: -354.644 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.592 local terms energy: -178.429285 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -509.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.375627 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.402 local terms energy: -180.110590 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -470.863957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.863957 (E_RNA) where: Base-Base interactions energy: -300.814 where: short stacking energy: -135.497 Base-Backbone interact. energy: 1.100 local terms energy: -171.149212 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.904 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -422.252964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.252964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.252964 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.995 local terms energy: -155.917047 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -32.840 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -433.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.707734 (E_RNA) where: Base-Base interactions energy: -282.076 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.648 local terms energy: -150.983312 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -27.195 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -314.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136705 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -100.185 Base-Backbone interact. energy: -0.278 local terms energy: -143.531977 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -236.867560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.867560 (E_RNA) where: Base-Base interactions energy: -126.540 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.367 local terms energy: -109.960250 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -174.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704618 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.463 local terms energy: -115.774736 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -151.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.133205 (E_RNA) where: Base-Base interactions energy: -55.564 where: short stacking energy: -42.434 Base-Backbone interact. energy: -1.299 local terms energy: -94.270632 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.841 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -596.818003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.818003 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.890 local terms energy: -189.505500 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -528.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902129 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.535 local terms energy: -176.053777 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -40.809 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -516.040846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.040846 (E_RNA) where: Base-Base interactions energy: -339.395 where: short stacking energy: -142.367 Base-Backbone interact. energy: -0.295 local terms energy: -176.350899 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -469.602712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.602712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.602712 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -128.858 Base-Backbone interact. energy: 3.402 local terms energy: -165.656829 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -389.359822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359822 (E_RNA) where: Base-Base interactions energy: -237.060 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.704 local terms energy: -151.596212 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -27.544 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -383.837855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837855 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -105.496 Base-Backbone interact. energy: 0.407 local terms energy: -149.815780 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -25.491 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -318.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.011036 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -89.861 Base-Backbone interact. energy: -1.893 local terms energy: -144.651295 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -275.371499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.371499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371499 (E_RNA) where: Base-Base interactions energy: -148.252 where: short stacking energy: -76.914 Base-Backbone interact. energy: 3.132 local terms energy: -130.250913 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -160.974649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.974649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.974649 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -40.820 Base-Backbone interact. energy: -1.512 local terms energy: -111.266709 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -141.849952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.849952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.849952 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -30.946 Base-Backbone interact. energy: -1.208 local terms energy: -90.084751 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -0.761 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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.412552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412552 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -139.503 Base-Backbone interact. energy: -1.433 local terms energy: -188.341388 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -536.530651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.530651 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -150.894 Base-Backbone interact. energy: 0.707 local terms energy: -174.124011 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -20.906 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -521.574616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574616 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.691 local terms energy: -171.026908 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -486.388660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388660 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.117 local terms energy: -178.858023 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -377.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.409567 (E_RNA) where: Base-Base interactions energy: -233.073 where: short stacking energy: -122.240 Base-Backbone interact. energy: 1.217 local terms energy: -145.553775 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -376.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.516400 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.370 local terms energy: -151.827789 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -299.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243763 (E_RNA) where: Base-Base interactions energy: -159.715 where: short stacking energy: -74.326 Base-Backbone interact. energy: -1.330 local terms energy: -138.198858 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -290.025561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.025561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.025561 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -76.398 Base-Backbone interact. energy: -1.792 local terms energy: -120.025237 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -9.589 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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -165.915858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.915858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.915858 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -38.403 Base-Backbone interact. energy: -1.120 local terms energy: -116.942915 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: 5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -167.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.774687 (E_RNA) where: Base-Base interactions energy: -59.616 where: short stacking energy: -49.628 Base-Backbone interact. energy: -3.253 local terms energy: -104.905361 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -573.618223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618223 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.850 local terms energy: -192.109036 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -550.411886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411886 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.717 local terms energy: -185.516861 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -42.013 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -510.956896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.956896 (E_RNA) where: Base-Base interactions energy: -332.590 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.562 local terms energy: -177.804971 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -38.199 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -44.102 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -485.530113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.530113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.530113 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.050 local terms energy: -178.070497 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -43.976 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: 81 Temperature: 1.100000 Total energy: -405.878063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.878063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.878063 (E_RNA) where: Base-Base interactions energy: -244.313 where: short stacking energy: -110.240 Base-Backbone interact. energy: -1.390 local terms energy: -160.174844 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -405.171283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.171283 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -124.341 Base-Backbone interact. energy: -0.457 local terms energy: -144.901535 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -17.692 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -331.132946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.132946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.132946 (E_RNA) where: Base-Base interactions energy: -188.262 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.336 local terms energy: -142.534904 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -10.043 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -301.039830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.039830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.039830 (E_RNA) where: Base-Base interactions energy: -173.243 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.190 local terms energy: -127.606690 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -12.134 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: 81 Temperature: 1.300000 Total energy: -171.021555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.021555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.021555 (E_RNA) where: Base-Base interactions energy: -52.514 where: short stacking energy: -31.018 Base-Backbone interact. energy: 0.301 local terms energy: -118.808483 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -186.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.148884 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.427 local terms energy: -105.999540 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -2.736 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -585.916642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916642 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.676 local terms energy: -182.276262 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -561.729761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729761 (E_RNA) where: Base-Base interactions energy: -376.130 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.302 local terms energy: -185.297549 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -519.111786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111786 (E_RNA) where: Base-Base interactions energy: -338.384 where: short stacking energy: -140.438 Base-Backbone interact. energy: 0.343 local terms energy: -181.070977 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -45.312 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -464.886246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.886246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886246 (E_RNA) where: Base-Base interactions energy: -302.475 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.243 local terms energy: -162.167825 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -39.951 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -411.651509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.651509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.651509 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -109.921 Base-Backbone interact. energy: -1.301 local terms energy: -164.285900 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -29.438 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: 82 Temperature: 1.150000 Total energy: -374.963485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963485 (E_RNA) where: Base-Base interactions energy: -243.057 where: short stacking energy: -100.751 Base-Backbone interact. energy: 0.166 local terms energy: -132.072461 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -304.510840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.510840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510840 (E_RNA) where: Base-Base interactions energy: -177.618 where: short stacking energy: -76.599 Base-Backbone interact. energy: -1.387 local terms energy: -125.506529 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -277.540070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.540070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.540070 (E_RNA) where: Base-Base interactions energy: -149.393 where: short stacking energy: -69.748 Base-Backbone interact. energy: 0.055 local terms energy: -128.202715 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -8.492 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: 82 Temperature: 1.300000 Total energy: -152.831382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.831382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.831382 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.510 local terms energy: -97.621667 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: 11.337 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -214.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.755431 (E_RNA) where: Base-Base interactions energy: -102.927 where: short stacking energy: -55.141 Base-Backbone interact. energy: -0.779 local terms energy: -111.049656 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: 6.605 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -589.611773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611773 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -150.126 Base-Backbone interact. energy: -1.228 local terms energy: -183.513186 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.134 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -561.470563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470563 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -154.000 Base-Backbone interact. energy: -1.529 local terms energy: -177.369795 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -46.701 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -495.510920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510920 (E_RNA) where: Base-Base interactions energy: -327.119 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.240 local terms energy: -168.151795 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -471.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.601283 (E_RNA) where: Base-Base interactions energy: -291.575 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.482 local terms energy: -179.543578 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -26.050 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -388.785522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.785522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785522 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.400 local terms energy: -146.746865 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -25.812 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -321.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.740888 (E_RNA) where: Base-Base interactions energy: -201.826 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.573 local terms energy: -119.342742 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -324.784193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.784193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.784193 (E_RNA) where: Base-Base interactions energy: -181.632 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.473 local terms energy: -142.678656 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -25.965 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -272.077168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.077168 (E_RNA) where: Base-Base interactions energy: -164.183 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.954 local terms energy: -106.939426 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -153.430659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.430659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.430659 (E_RNA) where: Base-Base interactions energy: -48.712 where: short stacking energy: -42.121 Base-Backbone interact. energy: 2.959 local terms energy: -107.678246 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -163.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.333991 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -35.293 Base-Backbone interact. energy: -1.724 local terms energy: -108.956807 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: 13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -565.036080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036080 (E_RNA) where: Base-Base interactions energy: -385.795 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.706 local terms energy: -178.534895 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -26.026 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -566.850534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.850534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850534 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -145.283 Base-Backbone interact. energy: 0.255 local terms energy: -185.889659 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -513.289328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289328 (E_RNA) where: Base-Base interactions energy: -332.553 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.039 local terms energy: -180.696727 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -444.427321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.427321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.427321 (E_RNA) where: Base-Base interactions energy: -280.335 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.355 local terms energy: -163.737345 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -35.090 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -424.437965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.437965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.437965 (E_RNA) where: Base-Base interactions energy: -252.454 where: short stacking energy: -116.030 Base-Backbone interact. energy: -1.167 local terms energy: -170.817231 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -329.525061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.525061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.525061 (E_RNA) where: Base-Base interactions energy: -185.841 where: short stacking energy: -106.807 Base-Backbone interact. energy: -1.065 local terms energy: -142.618775 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.589 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -284.883096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.883096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.883096 (E_RNA) where: Base-Base interactions energy: -158.942 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.030 local terms energy: -125.910693 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -12.185 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: 84 Temperature: 1.250000 Total energy: -296.214642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.214642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.214642 (E_RNA) where: Base-Base interactions energy: -171.506 where: short stacking energy: -76.812 Base-Backbone interact. energy: -1.022 local terms energy: -123.687292 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -158.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.423830 (E_RNA) where: Base-Base interactions energy: -51.276 where: short stacking energy: -48.071 Base-Backbone interact. energy: -0.293 local terms energy: -106.854625 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -147.694327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.694327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.694327 (E_RNA) where: Base-Base interactions energy: -39.304 where: short stacking energy: -24.440 Base-Backbone interact. energy: 2.126 local terms energy: -110.516010 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 7.498 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -563.112369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112369 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -149.087 Base-Backbone interact. energy: -1.169 local terms energy: -185.847090 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -565.577317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577317 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -145.612 Base-Backbone interact. energy: 0.189 local terms energy: -174.926440 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.285 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: 85 Temperature: 1.000000 Total energy: -502.872773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.872773 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.376 local terms energy: -169.500978 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -450.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.438924 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.360 local terms energy: -166.651604 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -37.737 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -397.084754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.084754 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.646 local terms energy: -154.359201 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -329.444860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.444860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444860 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -85.484 Base-Backbone interact. energy: -3.667 local terms energy: -138.948954 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -299.691175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.691175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.691175 (E_RNA) where: Base-Base interactions energy: -172.039 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.467 local terms energy: -127.185015 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -260.584355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.584355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.584355 (E_RNA) where: Base-Base interactions energy: -134.713 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.229 local terms energy: -125.642869 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -14.910 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: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -153.606164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.606164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.606164 (E_RNA) where: Base-Base interactions energy: -53.537 where: short stacking energy: -37.770 Base-Backbone interact. energy: -0.992 local terms energy: -99.076860 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -138.800098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.800098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.800098 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.639 local terms energy: -92.095058 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: 16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -569.725643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.725643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725643 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.936 local terms energy: -185.255198 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -587.956782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956782 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.941 local terms energy: -186.796213 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -51.860 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -513.408541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.408541 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -136.939 Base-Backbone interact. energy: -1.033 local terms energy: -182.695412 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -38.485 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -465.186011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.186011 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.233 local terms energy: -160.070099 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.187 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -337.461298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.461298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.461298 (E_RNA) where: Base-Base interactions energy: -192.961 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.924 local terms energy: -143.576957 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -22.562 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -416.007473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.007473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.007473 (E_RNA) where: Base-Base interactions energy: -258.444 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.304 local terms energy: -157.258982 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -32.461 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -292.126845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.126845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.126845 (E_RNA) where: Base-Base interactions energy: -166.190 where: short stacking energy: -91.939 Base-Backbone interact. energy: 0.676 local terms energy: -126.612821 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -260.515407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.515407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.515407 (E_RNA) where: Base-Base interactions energy: -125.764 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.454 local terms energy: -134.297027 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -155.733380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.733380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.733380 (E_RNA) where: Base-Base interactions energy: -53.041 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.717 local terms energy: -101.976005 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -20.513 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -150.588317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.588317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.588317 (E_RNA) where: Base-Base interactions energy: -48.679 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.729 local terms energy: -101.180424 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -1.910 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -573.931192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931192 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.018 local terms energy: -192.432558 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.858741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858741 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.307 local terms energy: -185.404592 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -46.284 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -518.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.302668 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -151.970 Base-Backbone interact. energy: 1.000 local terms energy: -172.486664 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -352.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369735 (E_RNA) where: Base-Base interactions energy: -204.783 where: short stacking energy: -95.115 Base-Backbone interact. energy: 0.782 local terms energy: -148.368474 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -398.360325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.360325 (E_RNA) where: Base-Base interactions energy: -256.083 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.490 local terms energy: -141.787935 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -406.456680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.456680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.456680 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -104.139 Base-Backbone interact. energy: -1.290 local terms energy: -139.449667 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -344.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.864686 (E_RNA) where: Base-Base interactions energy: -229.300 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.413 local terms energy: -115.151986 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -252.331009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.331009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.331009 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -75.212 Base-Backbone interact. energy: 0.007 local terms energy: -115.682216 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -3.783 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -154.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.187541 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -36.437 Base-Backbone interact. energy: 1.302 local terms energy: -110.041594 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -167.992787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.992787 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.751 local terms energy: -113.613400 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -21.628 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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -577.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145118 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.642 local terms energy: -170.286250 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.619382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.619382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619382 (E_RNA) where: Base-Base interactions energy: -365.851 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.139 local terms energy: -187.629610 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -41.201 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: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -505.594803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.594803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.594803 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -148.783 Base-Backbone interact. energy: 1.990 local terms energy: -157.287429 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -395.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701355 (E_RNA) where: Base-Base interactions energy: -236.288 where: short stacking energy: -117.571 Base-Backbone interact. energy: 1.509 local terms energy: -160.921853 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -430.328213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.328213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.328213 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.359 local terms energy: -157.424136 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -380.682182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.682182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.682182 (E_RNA) where: Base-Base interactions energy: -236.836 where: short stacking energy: -93.716 Base-Backbone interact. energy: 0.139 local terms energy: -143.986023 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -389.916393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916393 (E_RNA) where: Base-Base interactions energy: -231.605 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.342 local terms energy: -157.969740 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -245.851975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.851975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.851975 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -69.462 Base-Backbone interact. energy: 1.395 local terms energy: -124.493427 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -170.629051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.629051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.629051 (E_RNA) where: Base-Base interactions energy: -82.838 where: short stacking energy: -56.634 Base-Backbone interact. energy: -0.987 local terms energy: -86.804356 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -149.870935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.870935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.870935 (E_RNA) where: Base-Base interactions energy: -41.845 where: short stacking energy: -30.113 Base-Backbone interact. energy: 1.704 local terms energy: -109.729513 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -577.866686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866686 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -150.265 Base-Backbone interact. energy: -1.451 local terms energy: -198.399350 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -540.756508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756508 (E_RNA) where: Base-Base interactions energy: -360.432 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.011 local terms energy: -179.313219 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -31.519 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: 89 Temperature: 1.000000 Total energy: -496.962257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.962257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.962257 (E_RNA) where: Base-Base interactions energy: -325.176 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.251 local terms energy: -171.535279 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -464.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.650408 (E_RNA) where: Base-Base interactions energy: -290.281 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.654 local terms energy: -173.715003 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -381.152093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.152093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.152093 (E_RNA) where: Base-Base interactions energy: -229.052 where: short stacking energy: -88.089 Base-Backbone interact. energy: 2.025 local terms energy: -154.124482 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -407.782974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.782974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.782974 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -115.142 Base-Backbone interact. energy: -1.801 local terms energy: -149.674594 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -34.505 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -352.649160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.649160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.649160 (E_RNA) where: Base-Base interactions energy: -209.092 where: short stacking energy: -88.252 Base-Backbone interact. energy: 0.370 local terms energy: -143.926189 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -15.321 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -260.450377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.450377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.450377 (E_RNA) where: Base-Base interactions energy: -132.279 where: short stacking energy: -70.381 Base-Backbone interact. energy: 0.659 local terms energy: -128.831119 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -11.721 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: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -157.647720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.647720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.647720 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -54.918 Base-Backbone interact. energy: -1.442 local terms energy: -94.540071 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -156.494972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.494972 (E_RNA) where: Base-Base interactions energy: -57.700 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.021 local terms energy: -98.773470 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -9.697 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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -579.325952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325952 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -144.304 Base-Backbone interact. energy: 0.810 local terms energy: -182.219177 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -543.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901671 (E_RNA) where: Base-Base interactions energy: -369.780 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.332 local terms energy: -173.789574 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -520.447835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.447835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.447835 (E_RNA) where: Base-Base interactions energy: -342.842 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.636 local terms energy: -178.242787 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -461.616172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.616172 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -135.825 Base-Backbone interact. energy: -0.935 local terms energy: -157.948077 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.413 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: 90 Temperature: 1.100000 Total energy: -440.391974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.391974 (E_RNA) where: Base-Base interactions energy: -287.545 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.837 local terms energy: -151.010005 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.988 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -359.746830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746830 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -99.775 Base-Backbone interact. energy: 0.346 local terms energy: -152.853151 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -24.626 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -342.428347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428347 (E_RNA) where: Base-Base interactions energy: -214.162 where: short stacking energy: -97.757 Base-Backbone interact. energy: 1.053 local terms energy: -129.319091 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -20.385 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -262.173606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.173606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.173606 (E_RNA) where: Base-Base interactions energy: -148.692 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.299 local terms energy: -113.182711 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -6.697 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -173.396252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.396252 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -48.840 Base-Backbone interact. energy: 0.663 local terms energy: -104.314901 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -156.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.066890 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.474 local terms energy: -105.801439 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -27.656 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: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -575.317641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317641 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -143.217 Base-Backbone interact. energy: -2.242 local terms energy: -175.362214 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.629 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -554.716992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.716992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716992 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -149.609 Base-Backbone interact. energy: 2.021 local terms energy: -177.714539 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -37.505 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -512.698341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.698341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698341 (E_RNA) where: Base-Base interactions energy: -336.900 where: short stacking energy: -148.752 Base-Backbone interact. energy: 1.407 local terms energy: -177.204772 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -461.014106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.014106 (E_RNA) where: Base-Base interactions energy: -299.296 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.969 local terms energy: -160.749029 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -433.407769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407769 (E_RNA) where: Base-Base interactions energy: -279.369 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.809 local terms energy: -153.229528 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -29.124 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -341.399919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.399919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.399919 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.446 local terms energy: -136.389506 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -351.365829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.365829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.365829 (E_RNA) where: Base-Base interactions energy: -203.410 where: short stacking energy: -75.205 Base-Backbone interact. energy: -1.756 local terms energy: -146.199773 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -276.417595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.417595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.417595 (E_RNA) where: Base-Base interactions energy: -162.643 where: short stacking energy: -78.913 Base-Backbone interact. energy: -1.760 local terms energy: -112.014845 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -16.359 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -194.374055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.374055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.374055 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -48.354 Base-Backbone interact. energy: 0.092 local terms energy: -128.756236 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -2.183 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: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -157.927193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.927193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.927193 (E_RNA) where: Base-Base interactions energy: -52.019 where: short stacking energy: -48.446 Base-Backbone interact. energy: 0.603 local terms energy: -106.511480 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -569.002378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.002378 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -135.548 Base-Backbone interact. energy: -1.770 local terms energy: -180.059309 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -34.044 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -39.429 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -548.785337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.785337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785337 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -147.638 Base-Backbone interact. energy: -1.458 local terms energy: -177.902563 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -529.547626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547626 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.329 local terms energy: -192.951693 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -464.052241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.052241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.052241 (E_RNA) where: Base-Base interactions energy: -291.488 where: short stacking energy: -131.866 Base-Backbone interact. energy: -1.696 local terms energy: -170.867796 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -434.919738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.919738 (E_RNA) where: Base-Base interactions energy: -279.257 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.303 local terms energy: -155.359902 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -324.298138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.298138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.298138 (E_RNA) where: Base-Base interactions energy: -184.264 where: short stacking energy: -97.677 Base-Backbone interact. energy: 0.908 local terms energy: -140.942544 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -312.181497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.181497 (E_RNA) where: Base-Base interactions energy: -173.325 where: short stacking energy: -86.838 Base-Backbone interact. energy: -0.420 local terms energy: -138.436729 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -267.133714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.133714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.133714 (E_RNA) where: Base-Base interactions energy: -145.160 where: short stacking energy: -81.857 Base-Backbone interact. energy: 1.043 local terms energy: -123.016209 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -174.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835003 (E_RNA) where: Base-Base interactions energy: -70.858 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.271 local terms energy: -103.706106 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -165.143278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.143278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.143278 (E_RNA) where: Base-Base interactions energy: -48.079 where: short stacking energy: -43.256 Base-Backbone interact. energy: -0.664 local terms energy: -116.400530 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -572.834048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834048 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -144.310 Base-Backbone interact. energy: 0.678 local terms energy: -178.669759 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -41.832 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -547.224792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.224792 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -142.460 Base-Backbone interact. energy: -1.281 local terms energy: -178.466234 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -20.705 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -509.195307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.195307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.195307 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.336 local terms energy: -178.831817 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -514.091782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.091782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091782 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -154.019 Base-Backbone interact. energy: 0.178 local terms energy: -171.510937 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -407.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455894 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -116.278 Base-Backbone interact. energy: 0.563 local terms energy: -137.576081 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -23.687 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: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -307.623532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.623532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.623532 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -76.923 Base-Backbone interact. energy: 1.106 local terms energy: -135.700009 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -325.426951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.426951 (E_RNA) where: Base-Base interactions energy: -185.893 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.722 local terms energy: -138.811597 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -243.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.565323 (E_RNA) where: Base-Base interactions energy: -125.441 where: short stacking energy: -64.406 Base-Backbone interact. energy: 0.552 local terms energy: -118.676573 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -7.676 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -165.077217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.077217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.077217 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -49.456 Base-Backbone interact. energy: -0.406 local terms energy: -107.726441 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: 2.240 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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -190.475336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.475336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.475336 (E_RNA) where: Base-Base interactions energy: -79.271 where: short stacking energy: -62.605 Base-Backbone interact. energy: -0.417 local terms energy: -110.786956 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -591.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198805 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.419 local terms energy: -191.867035 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -556.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904072 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -157.029 Base-Backbone interact. energy: 2.406 local terms energy: -175.156961 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -41.500 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: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -518.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.388831 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.368 local terms energy: -183.266808 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.614 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: 94 Temperature: 1.050000 Total energy: -499.623816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623816 (E_RNA) where: Base-Base interactions energy: -315.324 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.536 local terms energy: -183.763824 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -46.597 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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -402.976958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.976958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.976958 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.136 local terms energy: -151.640834 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -358.834629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.834629 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.283 local terms energy: -140.956720 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -300.954707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.954707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.954707 (E_RNA) where: Base-Base interactions energy: -168.639 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.809 local terms energy: -131.507393 where: bonds (distance) C4'-P energy: -35.163 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -251.143518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.143518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.143518 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -55.302 Base-Backbone interact. energy: -0.338 local terms energy: -114.071307 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -180.458255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.458255 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.483 local terms energy: -107.888338 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: 6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -150.251595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.251595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.251595 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -44.816 Base-Backbone interact. energy: 4.475 local terms energy: -105.483471 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: 2.012 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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -585.208776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208776 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -153.464 Base-Backbone interact. energy: -2.849 local terms energy: -183.399100 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -518.502147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502147 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -138.754 Base-Backbone interact. energy: 0.342 local terms energy: -187.461954 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -555.482311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482311 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.695 local terms energy: -188.356369 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -493.598607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.598607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.598607 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.551 local terms energy: -163.817250 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -457.673879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.673879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.673879 (E_RNA) where: Base-Base interactions energy: -292.687 where: short stacking energy: -119.120 Base-Backbone interact. energy: -0.259 local terms energy: -164.727561 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -20.973 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: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -341.593035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593035 (E_RNA) where: Base-Base interactions energy: -195.256 where: short stacking energy: -85.596 Base-Backbone interact. energy: 0.279 local terms energy: -146.615873 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -19.248 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -318.745817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745817 (E_RNA) where: Base-Base interactions energy: -188.511 where: short stacking energy: -100.060 Base-Backbone interact. energy: 0.187 local terms energy: -130.421650 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -17.535 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -199.985794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.985794 (E_RNA) where: Base-Base interactions energy: -86.223 where: short stacking energy: -39.865 Base-Backbone interact. energy: 0.563 local terms energy: -114.326329 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: 8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -222.264868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.264868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.264868 (E_RNA) where: Base-Base interactions energy: -107.007 where: short stacking energy: -51.954 Base-Backbone interact. energy: -0.650 local terms energy: -114.607288 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -165.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.882049 (E_RNA) where: Base-Base interactions energy: -66.029 where: short stacking energy: -52.543 Base-Backbone interact. energy: -0.418 local terms energy: -99.435088 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.578749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578749 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -160.454 Base-Backbone interact. energy: -1.692 local terms energy: -185.680396 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -527.051812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051812 (E_RNA) where: Base-Base interactions energy: -346.635 where: short stacking energy: -150.247 Base-Backbone interact. energy: 0.605 local terms energy: -181.021902 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -48.737 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -544.766472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766472 (E_RNA) where: Base-Base interactions energy: -361.218 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.907 local terms energy: -182.641581 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.403 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -496.576704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576704 (E_RNA) where: Base-Base interactions energy: -313.801 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.435 local terms energy: -182.340252 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -457.304849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.304849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.304849 (E_RNA) where: Base-Base interactions energy: -296.769 where: short stacking energy: -135.485 Base-Backbone interact. energy: -1.664 local terms energy: -158.871609 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.531 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: 96 Temperature: 1.150000 Total energy: -369.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.452354 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -92.893 Base-Backbone interact. energy: 0.397 local terms energy: -146.384592 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -294.262227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.262227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.262227 (E_RNA) where: Base-Base interactions energy: -170.797 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.688 local terms energy: -122.776830 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -185.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.672558 (E_RNA) where: Base-Base interactions energy: -65.899 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.545 local terms energy: -119.228561 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: 5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -159.768340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.768340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.768340 (E_RNA) where: Base-Base interactions energy: -48.530 where: short stacking energy: -41.669 Base-Backbone interact. energy: -0.088 local terms energy: -111.150415 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -168.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.281589 (E_RNA) where: Base-Base interactions energy: -63.812 where: short stacking energy: -35.512 Base-Backbone interact. energy: -2.020 local terms energy: -102.449616 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -1.256 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -586.024178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024178 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -148.270 Base-Backbone interact. energy: -1.047 local terms energy: -197.031150 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -47.494 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -550.454976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.454976 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.669 local terms energy: -184.651611 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -521.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.210173 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.683 local terms energy: -174.858008 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -472.381880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.381880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381880 (E_RNA) where: Base-Base interactions energy: -301.665 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.189 local terms energy: -170.528239 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -451.212981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.212981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.212981 (E_RNA) where: Base-Base interactions energy: -296.720 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.039 local terms energy: -154.453919 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -331.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698306 (E_RNA) where: Base-Base interactions energy: -190.372 where: short stacking energy: -78.520 Base-Backbone interact. energy: 0.547 local terms energy: -141.873243 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -18.975 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -318.612642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.612642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.612642 (E_RNA) where: Base-Base interactions energy: -176.092 where: short stacking energy: -86.183 Base-Backbone interact. energy: -0.461 local terms energy: -142.059876 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -178.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.990192 (E_RNA) where: Base-Base interactions energy: -64.230 where: short stacking energy: -43.294 Base-Backbone interact. energy: 0.002 local terms energy: -114.762378 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.002 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -174.717114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.717114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.717114 (E_RNA) where: Base-Base interactions energy: -72.861 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.090 local terms energy: -101.766434 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -146.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.940689 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -38.179 Base-Backbone interact. energy: -0.699 local terms energy: -103.415639 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -0.395 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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -575.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051789 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.659 local terms energy: -175.924847 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -21.608 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: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -555.097037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097037 (E_RNA) where: Base-Base interactions energy: -365.201 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.689 local terms energy: -189.206537 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -30.907 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -517.922193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.922193 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.839 local terms energy: -174.439441 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -471.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330445 (E_RNA) where: Base-Base interactions energy: -309.033 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.278 local terms energy: -162.019485 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -462.174405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.174405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.174405 (E_RNA) where: Base-Base interactions energy: -295.459 where: short stacking energy: -139.087 Base-Backbone interact. energy: -1.211 local terms energy: -165.504759 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -41.014 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -374.956270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.956270 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.266 local terms energy: -154.527435 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -367.557674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.557674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.557674 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.453 local terms energy: -155.213094 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -183.337355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.337355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.337355 (E_RNA) where: Base-Base interactions energy: -63.680 where: short stacking energy: -59.689 Base-Backbone interact. energy: -1.158 local terms energy: -118.499099 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -164.375512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.375512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.375512 (E_RNA) where: Base-Base interactions energy: -55.587 where: short stacking energy: -50.068 Base-Backbone interact. energy: -0.665 local terms energy: -108.123433 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -21.663 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -151.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.198272 (E_RNA) where: Base-Base interactions energy: -52.580 where: short stacking energy: -35.486 Base-Backbone interact. energy: 0.253 local terms energy: -98.871068 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -2.248 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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -583.363241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363241 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -139.674 Base-Backbone interact. energy: -1.244 local terms energy: -188.444406 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -44.672 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -555.441906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.441906 (E_RNA) where: Base-Base interactions energy: -366.346 where: short stacking energy: -140.458 Base-Backbone interact. energy: 1.684 local terms energy: -190.779733 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -512.290537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.290537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290537 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.449 local terms energy: -183.675265 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.466 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -457.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907280 (E_RNA) where: Base-Base interactions energy: -290.608 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.723 local terms energy: -166.577168 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -503.142979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.142979 (E_RNA) where: Base-Base interactions energy: -332.305 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.681 local terms energy: -170.156355 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.376 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -400.980723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.980723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.980723 (E_RNA) where: Base-Base interactions energy: -232.774 where: short stacking energy: -113.373 Base-Backbone interact. energy: -1.641 local terms energy: -166.566416 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -32.229 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -381.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205208 (E_RNA) where: Base-Base interactions energy: -224.948 where: short stacking energy: -98.184 Base-Backbone interact. energy: 0.145 local terms energy: -156.401831 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -33.051 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -175.023591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.023591 (E_RNA) where: Base-Base interactions energy: -65.768 where: short stacking energy: -46.810 Base-Backbone interact. energy: -1.475 local terms energy: -107.781393 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -162.401507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.401507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.401507 (E_RNA) where: Base-Base interactions energy: -52.514 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.841 local terms energy: -109.046607 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: 5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -149.894957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894957 (E_RNA) where: Base-Base interactions energy: -49.844 where: short stacking energy: -40.801 Base-Backbone interact. energy: 0.496 local terms energy: -100.546014 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -576.082771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082771 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -138.948 Base-Backbone interact. energy: -1.944 local terms energy: -176.679353 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -28.404 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -544.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130634 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -137.988 Base-Backbone interact. energy: -0.407 local terms energy: -181.131564 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -28.079 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: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -502.060526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060526 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -135.798 Base-Backbone interact. energy: 0.600 local terms energy: -180.460132 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -44.618 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: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -468.723908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723908 (E_RNA) where: Base-Base interactions energy: -297.753 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.336 local terms energy: -170.634172 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -482.995519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.995519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.995519 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -124.774 Base-Backbone interact. energy: 0.072 local terms energy: -169.815514 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -396.720611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720611 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -103.193 Base-Backbone interact. energy: 0.374 local terms energy: -151.954495 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -321.993875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.993875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.993875 (E_RNA) where: Base-Base interactions energy: -191.552 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.245 local terms energy: -130.197469 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -17.218 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: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -172.999755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.999755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.999755 (E_RNA) where: Base-Base interactions energy: -49.512 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.590 local terms energy: -122.898664 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: 9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -191.649353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.649353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.649353 (E_RNA) where: Base-Base interactions energy: -75.524 where: short stacking energy: -42.324 Base-Backbone interact. energy: 1.150 local terms energy: -117.275499 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -162.590897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590897 (E_RNA) where: Base-Base interactions energy: -51.872 where: short stacking energy: -45.390 Base-Backbone interact. energy: -0.717 local terms energy: -110.002393 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -591.940737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940737 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -148.448 Base-Backbone interact. energy: -1.034 local terms energy: -186.066278 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -555.506125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506125 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -158.645 Base-Backbone interact. energy: 0.410 local terms energy: -181.491874 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -512.668409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.668409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668409 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -143.021 Base-Backbone interact. energy: -0.778 local terms energy: -181.038392 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -479.595342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.595342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595342 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.674 local terms energy: -169.604354 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -29.883 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -458.832398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.832398 (E_RNA) where: Base-Base interactions energy: -290.225 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.829 local terms energy: -167.778389 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.753 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -413.522570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.522570 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.500 local terms energy: -154.330441 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -297.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.572899 (E_RNA) where: Base-Base interactions energy: -169.894 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.246 local terms energy: -127.433334 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -190.868566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.868566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868566 (E_RNA) where: Base-Base interactions energy: -82.599 where: short stacking energy: -58.989 Base-Backbone interact. energy: 2.250 local terms energy: -110.519263 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -9.301 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -165.109355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.109355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.109355 (E_RNA) where: Base-Base interactions energy: -52.857 where: short stacking energy: -40.574 Base-Backbone interact. energy: 0.130 local terms energy: -112.381925 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -155.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.243379 (E_RNA) where: Base-Base interactions energy: -60.883 where: short stacking energy: -45.632 Base-Backbone interact. energy: -0.324 local terms energy: -94.036434 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -595.431589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.431589 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.827 local terms energy: -183.993255 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -24.713 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -543.927984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.927984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927984 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.941 local terms energy: -168.687833 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -510.281431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281431 (E_RNA) where: Base-Base interactions energy: -336.326 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.622 local terms energy: -173.333641 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -41.710 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: 102 Temperature: 1.050000 Total energy: -471.290259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290259 (E_RNA) where: Base-Base interactions energy: -301.445 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.241 local terms energy: -169.604531 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.888 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: 102 Temperature: 1.100000 Total energy: -470.782353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.782353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782353 (E_RNA) where: Base-Base interactions energy: -303.573 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.908 local terms energy: -166.300865 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.562 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -382.541301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.541301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.541301 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.477 local terms energy: -135.884304 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -22.098 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: 102 Temperature: 1.200000 Total energy: -304.154795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.154795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.154795 (E_RNA) where: Base-Base interactions energy: -173.781 where: short stacking energy: -80.556 Base-Backbone interact. energy: -0.346 local terms energy: -130.028675 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -15.042 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -174.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.941482 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.521 local terms energy: -114.528496 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -165.746166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.746166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.746166 (E_RNA) where: Base-Base interactions energy: -58.035 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.499 local terms energy: -107.212276 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -152.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.394732 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -42.933 Base-Backbone interact. energy: 0.821 local terms energy: -101.120312 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -591.557178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557178 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -147.352 Base-Backbone interact. energy: -1.676 local terms energy: -200.515133 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -561.959722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959722 (E_RNA) where: Base-Base interactions energy: -390.204 where: short stacking energy: -143.817 Base-Backbone interact. energy: 1.238 local terms energy: -172.993223 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -544.627761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627761 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.181 local terms energy: -188.580668 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -487.715219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715219 (E_RNA) where: Base-Base interactions energy: -313.996 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.454 local terms energy: -173.264468 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -38.164 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -473.905469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.905469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.905469 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.538 local terms energy: -175.417262 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -27.056 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -412.955561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.955561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.955561 (E_RNA) where: Base-Base interactions energy: -257.632 where: short stacking energy: -111.289 Base-Backbone interact. energy: 0.689 local terms energy: -156.012828 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -304.915251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.915251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.915251 (E_RNA) where: Base-Base interactions energy: -177.904 where: short stacking energy: -84.630 Base-Backbone interact. energy: -0.995 local terms energy: -126.016532 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -172.938613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.938613 (E_RNA) where: Base-Base interactions energy: -64.347 where: short stacking energy: -58.245 Base-Backbone interact. energy: 1.535 local terms energy: -110.126244 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -0.822 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: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -160.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.477098 (E_RNA) where: Base-Base interactions energy: -53.000 where: short stacking energy: -41.304 Base-Backbone interact. energy: 1.390 local terms energy: -108.867172 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: 5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -157.737724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.737724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.737724 (E_RNA) where: Base-Base interactions energy: -54.081 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.046 local terms energy: -103.611348 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: 8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -578.027818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027818 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -156.794 Base-Backbone interact. energy: 0.500 local terms energy: -185.517620 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -23.151 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -571.586541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586541 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.842 local terms energy: -190.728317 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.728 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -529.099446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099446 (E_RNA) where: Base-Base interactions energy: -342.119 where: short stacking energy: -143.717 Base-Backbone interact. energy: -1.392 local terms energy: -185.589098 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -481.338983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.338983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.338983 (E_RNA) where: Base-Base interactions energy: -321.403 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.673 local terms energy: -159.263179 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -473.188128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.188128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188128 (E_RNA) where: Base-Base interactions energy: -308.073 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.615 local terms energy: -164.499323 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -386.818927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818927 (E_RNA) where: Base-Base interactions energy: -249.316 where: short stacking energy: -116.302 Base-Backbone interact. energy: 0.691 local terms energy: -138.193844 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -199.799308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.799308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.799308 (E_RNA) where: Base-Base interactions energy: -73.187 where: short stacking energy: -69.514 Base-Backbone interact. energy: -0.469 local terms energy: -126.142957 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -291.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.402785 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.002 local terms energy: -127.404241 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -13.962 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -195.623473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.623473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.623473 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -46.725 Base-Backbone interact. energy: -0.173 local terms energy: -116.480532 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -163.960146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.960146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.960146 (E_RNA) where: Base-Base interactions energy: -61.868 where: short stacking energy: -41.031 Base-Backbone interact. energy: 0.065 local terms energy: -102.156937 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -566.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770456 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.334 local terms energy: -185.086498 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -568.563780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563780 (E_RNA) where: Base-Base interactions energy: -390.847 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.868 local terms energy: -176.848493 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -507.851681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851681 (E_RNA) where: Base-Base interactions energy: -335.253 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.977 local terms energy: -171.620800 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -479.328084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.328084 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -124.905 Base-Backbone interact. energy: 0.391 local terms energy: -176.772759 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -30.764 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -481.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489491 (E_RNA) where: Base-Base interactions energy: -318.015 where: short stacking energy: -131.748 Base-Backbone interact. energy: 0.042 local terms energy: -163.516666 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -368.958631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958631 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -99.185 Base-Backbone interact. energy: -0.625 local terms energy: -144.764176 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -187.268148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.268148 (E_RNA) where: Base-Base interactions energy: -68.453 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.414 local terms energy: -118.401032 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -3.663 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -280.840722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.840722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.840722 (E_RNA) where: Base-Base interactions energy: -164.596 where: short stacking energy: -76.190 Base-Backbone interact. energy: -1.149 local terms energy: -115.095229 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -7.993 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -164.837101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.837101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.837101 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.725 local terms energy: -115.942323 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -6.881 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -150.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.451656 (E_RNA) where: Base-Base interactions energy: -44.571 where: short stacking energy: -40.348 Base-Backbone interact. energy: 1.449 local terms energy: -107.329485 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: 3.987 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -569.749959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749959 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -139.828 Base-Backbone interact. energy: -2.076 local terms energy: -181.459030 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -40.681 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -554.699799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699799 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.678 local terms energy: -190.606030 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -522.879578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879578 (E_RNA) where: Base-Base interactions energy: -344.210 where: short stacking energy: -135.827 Base-Backbone interact. energy: -1.483 local terms energy: -177.187092 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -459.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.011201 (E_RNA) where: Base-Base interactions energy: -289.745 where: short stacking energy: -124.800 Base-Backbone interact. energy: 0.384 local terms energy: -169.650609 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -487.026436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.026436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.026436 (E_RNA) where: Base-Base interactions energy: -318.175 where: short stacking energy: -129.262 Base-Backbone interact. energy: -1.506 local terms energy: -167.345563 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -41.776 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -367.285532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.285532 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.587 local terms energy: -150.607810 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -320.742926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.742926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.742926 (E_RNA) where: Base-Base interactions energy: -195.997 where: short stacking energy: -76.848 Base-Backbone interact. energy: -0.373 local terms energy: -124.372853 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -181.114727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.114727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.114727 (E_RNA) where: Base-Base interactions energy: -60.857 where: short stacking energy: -51.743 Base-Backbone interact. energy: -1.130 local terms energy: -119.127760 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -9.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -171.648033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.648033 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -37.552 Base-Backbone interact. energy: -0.467 local terms energy: -99.288478 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -12.547 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -149.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.053396 (E_RNA) where: Base-Base interactions energy: -42.821 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.077 local terms energy: -106.154922 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: 7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.430558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430558 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -143.375 Base-Backbone interact. energy: -1.890 local terms energy: -185.496069 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -21.651 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -543.761487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761487 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.079 local terms energy: -186.718368 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -519.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.120090 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.797 local terms energy: -170.946512 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -468.821162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.821162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.821162 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.230 local terms energy: -170.082343 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -464.098067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.098067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.098067 (E_RNA) where: Base-Base interactions energy: -303.321 where: short stacking energy: -136.549 Base-Backbone interact. energy: -1.921 local terms energy: -158.856864 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -355.712101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.712101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.712101 (E_RNA) where: Base-Base interactions energy: -209.824 where: short stacking energy: -96.740 Base-Backbone interact. energy: 0.404 local terms energy: -146.292471 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -303.552786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.552786 (E_RNA) where: Base-Base interactions energy: -171.877 where: short stacking energy: -92.486 Base-Backbone interact. energy: -1.187 local terms energy: -130.488664 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -11.717 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -187.911202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.911202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911202 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -61.354 Base-Backbone interact. energy: -0.227 local terms energy: -117.201069 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -160.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.646163 (E_RNA) where: Base-Base interactions energy: -52.848 where: short stacking energy: -41.704 Base-Backbone interact. energy: -0.299 local terms energy: -107.499315 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -152.073268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.073268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.073268 (E_RNA) where: Base-Base interactions energy: -48.955 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.322 local terms energy: -102.796200 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -12.183 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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -581.842622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842622 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.480 local terms energy: -184.949293 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -535.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.927652 (E_RNA) where: Base-Base interactions energy: -355.713 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.824 local terms energy: -179.390953 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -509.504911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504911 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.918 local terms energy: -153.505225 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -456.746589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.746589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.746589 (E_RNA) where: Base-Base interactions energy: -292.112 where: short stacking energy: -121.469 Base-Backbone interact. energy: 2.454 local terms energy: -167.088341 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.325 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: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -467.867019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.867019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.867019 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.221 local terms energy: -161.600040 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -317.227581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.227581 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -87.182 Base-Backbone interact. energy: 0.061 local terms energy: -154.529694 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -324.449636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.449636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.449636 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -70.079 Base-Backbone interact. energy: -1.579 local terms energy: -121.132906 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -189.077767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.077767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.077767 (E_RNA) where: Base-Base interactions energy: -65.276 where: short stacking energy: -49.827 Base-Backbone interact. energy: -0.303 local terms energy: -123.498398 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -235.195493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.195493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195493 (E_RNA) where: Base-Base interactions energy: -121.584 where: short stacking energy: -51.700 Base-Backbone interact. energy: -1.269 local terms energy: -112.343141 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -142.792160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.792160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792160 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -44.006 Base-Backbone interact. energy: 2.664 local terms energy: -99.743069 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: 4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -589.915923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915923 (E_RNA) where: Base-Base interactions energy: -404.109 where: short stacking energy: -151.881 Base-Backbone interact. energy: -1.474 local terms energy: -184.332404 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.684 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -533.932609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.932609 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.640 local terms energy: -186.528696 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -30.458 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -499.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108004 (E_RNA) where: Base-Base interactions energy: -331.782 where: short stacking energy: -128.582 Base-Backbone interact. energy: -1.476 local terms energy: -165.850080 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -34.631 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -478.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.718109 (E_RNA) where: Base-Base interactions energy: -302.020 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.656 local terms energy: -176.042444 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -27.864 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -469.140582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.140582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.140582 (E_RNA) where: Base-Base interactions energy: -289.834 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.156 local terms energy: -179.151153 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -41.978 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -311.315472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.315472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.315472 (E_RNA) where: Base-Base interactions energy: -176.929 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.932 local terms energy: -133.454589 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -17.084 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -343.636315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.636315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.636315 (E_RNA) where: Base-Base interactions energy: -205.488 where: short stacking energy: -97.452 Base-Backbone interact. energy: -0.682 local terms energy: -137.466168 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -237.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.098921 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.612 local terms energy: -107.293089 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -171.670446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.670446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.670446 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -41.725 Base-Backbone interact. energy: -1.491 local terms energy: -118.806736 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: 0.872 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -148.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.289022 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -50.695 Base-Backbone interact. energy: 2.006 local terms energy: -89.425635 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -585.587345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587345 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.944 local terms energy: -190.981193 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -25.445 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -550.622650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622650 (E_RNA) where: Base-Base interactions energy: -358.341 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.261 local terms energy: -192.020658 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -533.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949293 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -143.212 Base-Backbone interact. energy: 0.252 local terms energy: -185.131875 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -489.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656469 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.675 local terms energy: -169.380279 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -468.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.719593 (E_RNA) where: Base-Base interactions energy: -285.840 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.255 local terms energy: -182.624109 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -46.667 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -321.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.483539 (E_RNA) where: Base-Base interactions energy: -176.929 where: short stacking energy: -103.964 Base-Backbone interact. energy: -2.128 local terms energy: -142.426617 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -364.776536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.776536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.776536 (E_RNA) where: Base-Base interactions energy: -224.370 where: short stacking energy: -100.311 Base-Backbone interact. energy: -1.712 local terms energy: -138.695060 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -257.889376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.889376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.889376 (E_RNA) where: Base-Base interactions energy: -160.933 where: short stacking energy: -64.770 Base-Backbone interact. energy: 0.401 local terms energy: -97.357763 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -1.348 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: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -189.973898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.973898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.973898 (E_RNA) where: Base-Base interactions energy: -78.707 where: short stacking energy: -40.274 Base-Backbone interact. energy: -1.746 local terms energy: -109.520810 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -146.750121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.750121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.750121 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -47.483 Base-Backbone interact. energy: -0.880 local terms energy: -89.292538 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -583.770124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.770124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770124 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -141.834 Base-Backbone interact. energy: -2.523 local terms energy: -188.657693 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -538.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337558 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -140.523 Base-Backbone interact. energy: -1.060 local terms energy: -162.681495 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -553.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282881 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -146.357 Base-Backbone interact. energy: -1.374 local terms energy: -185.426151 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -460.961049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.961049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.961049 (E_RNA) where: Base-Base interactions energy: -288.418 where: short stacking energy: -132.474 Base-Backbone interact. energy: -1.579 local terms energy: -170.963497 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -492.318138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.318138 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.516 local terms energy: -164.570050 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -387.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.145490 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -86.531 Base-Backbone interact. energy: -1.176 local terms energy: -148.820860 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -297.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.313257 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.027 local terms energy: -127.574375 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -12.660 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -240.145556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145556 (E_RNA) where: Base-Base interactions energy: -106.778 where: short stacking energy: -51.201 Base-Backbone interact. energy: -0.143 local terms energy: -133.225385 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -161.762347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.762347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.762347 (E_RNA) where: Base-Base interactions energy: -47.531 where: short stacking energy: -44.101 Base-Backbone interact. energy: -0.409 local terms energy: -113.823067 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -171.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.671216 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.640 local terms energy: -117.575883 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -581.318501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318501 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -146.412 Base-Backbone interact. energy: -1.180 local terms energy: -190.583354 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -530.608715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.608715 (E_RNA) where: Base-Base interactions energy: -351.921 where: short stacking energy: -141.066 Base-Backbone interact. energy: 0.676 local terms energy: -179.364378 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -555.640503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640503 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.336 local terms energy: -179.178436 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -459.306894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.306894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.306894 (E_RNA) where: Base-Base interactions energy: -285.026 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.561 local terms energy: -173.719621 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -488.505901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505901 (E_RNA) where: Base-Base interactions energy: -306.762 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.511 local terms energy: -181.232857 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -397.701736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.701736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.701736 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -109.852 Base-Backbone interact. energy: 1.273 local terms energy: -152.924263 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -231.237753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.237753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.237753 (E_RNA) where: Base-Base interactions energy: -102.219 where: short stacking energy: -56.413 Base-Backbone interact. energy: -1.237 local terms energy: -127.781498 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -297.005204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.005204 (E_RNA) where: Base-Base interactions energy: -170.131 where: short stacking energy: -67.082 Base-Backbone interact. energy: 0.242 local terms energy: -127.115892 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -165.981881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.981881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.981881 (E_RNA) where: Base-Base interactions energy: -63.804 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.489 local terms energy: -101.688159 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 8.119 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: 112 Temperature: 1.350000 Total energy: -144.706637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.706637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.706637 (E_RNA) where: Base-Base interactions energy: -44.511 where: short stacking energy: -35.884 Base-Backbone interact. energy: -0.451 local terms energy: -99.744283 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: 9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -595.248524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248524 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.524 local terms energy: -185.617441 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -548.904480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.904480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.904480 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.351 local terms energy: -196.076365 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -536.259582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.259582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259582 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.640 local terms energy: -183.831959 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -45.079 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -509.504846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.504846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504846 (E_RNA) where: Base-Base interactions energy: -327.588 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.064 local terms energy: -181.852565 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.547 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -451.857037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857037 (E_RNA) where: Base-Base interactions energy: -279.688 where: short stacking energy: -129.370 Base-Backbone interact. energy: 1.116 local terms energy: -173.285488 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -39.314 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: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -331.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365598 (E_RNA) where: Base-Base interactions energy: -199.133 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.760 local terms energy: -131.472187 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -22.711 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -216.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.491395 (E_RNA) where: Base-Base interactions energy: -101.765 where: short stacking energy: -60.251 Base-Backbone interact. energy: -1.447 local terms energy: -113.279701 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -10.734 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -352.156861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.156861 (E_RNA) where: Base-Base interactions energy: -210.290 where: short stacking energy: -91.841 Base-Backbone interact. energy: -0.623 local terms energy: -141.244311 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -155.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.113983 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.325 local terms energy: -102.273439 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -152.214104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.214104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.214104 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -40.790 Base-Backbone interact. energy: 3.140 local terms energy: -98.726783 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: 14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -595.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433216 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -149.271 Base-Backbone interact. energy: -1.435 local terms energy: -197.926008 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -564.252164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252164 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.950 local terms energy: -194.237335 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -52.608 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: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -506.830128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.830128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.830128 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -132.692 Base-Backbone interact. energy: 0.163 local terms energy: -183.317584 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -27.281 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -526.022731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022731 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.477 local terms energy: -182.164819 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.659 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -450.318678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.318678 (E_RNA) where: Base-Base interactions energy: -287.124 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.469 local terms energy: -162.725710 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.299 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -329.300973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.300973 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.821 local terms energy: -130.259834 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -354.685676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685676 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -97.292 Base-Backbone interact. energy: 0.606 local terms energy: -133.264427 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.202 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: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -217.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.804138 (E_RNA) where: Base-Base interactions energy: -101.373 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.296 local terms energy: -116.135919 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: 1.121 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: 114 Temperature: 1.300000 Total energy: -164.214836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.214836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.214836 (E_RNA) where: Base-Base interactions energy: -64.976 where: short stacking energy: -58.165 Base-Backbone interact. energy: -1.583 local terms energy: -97.655538 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -139.966896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.966896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.966896 (E_RNA) where: Base-Base interactions energy: -49.061 where: short stacking energy: -49.061 Base-Backbone interact. energy: -0.416 local terms energy: -90.489904 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 1.906 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.513538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513538 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.720 local terms energy: -202.058132 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -551.692170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.692170 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.271 local terms energy: -184.933048 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -52.744 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -507.549403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549403 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.610 local terms energy: -175.018181 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.276 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -513.488028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488028 (E_RNA) where: Base-Base interactions energy: -342.170 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.806 local terms energy: -170.512738 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -38.165 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -451.459015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459015 (E_RNA) where: Base-Base interactions energy: -293.668 where: short stacking energy: -124.241 Base-Backbone interact. energy: -1.531 local terms energy: -156.260115 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -374.978776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.978776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.978776 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -121.623 Base-Backbone interact. energy: -1.458 local terms energy: -136.862348 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -322.005885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.005885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.005885 (E_RNA) where: Base-Base interactions energy: -194.146 where: short stacking energy: -68.842 Base-Backbone interact. energy: -1.380 local terms energy: -126.479704 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.649 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -247.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.179396 (E_RNA) where: Base-Base interactions energy: -136.986 where: short stacking energy: -68.858 Base-Backbone interact. energy: -1.967 local terms energy: -108.226439 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -167.102044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.102044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.102044 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -45.195 Base-Backbone interact. energy: 4.984 local terms energy: -120.527762 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -170.831092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.831092 (E_RNA) where: Base-Base interactions energy: -73.936 where: short stacking energy: -51.924 Base-Backbone interact. energy: 0.215 local terms energy: -97.109643 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: 6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.920013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920013 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.906 local terms energy: -195.475755 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -570.237403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237403 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.855 local terms energy: -172.429493 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -544.143139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143139 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.439 local terms energy: -192.972885 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -515.414177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414177 (E_RNA) where: Base-Base interactions energy: -343.492 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.244 local terms energy: -171.677787 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -458.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.074522 (E_RNA) where: Base-Base interactions energy: -297.046 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.321 local terms energy: -160.707787 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -376.757240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.757240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.757240 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.187 local terms energy: -133.836733 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -307.707130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.707130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.707130 (E_RNA) where: Base-Base interactions energy: -185.804 where: short stacking energy: -70.883 Base-Backbone interact. energy: -1.580 local terms energy: -120.322745 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -243.661075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661075 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -69.108 Base-Backbone interact. energy: -0.174 local terms energy: -109.084965 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -158.168550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168550 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -49.612 Base-Backbone interact. energy: 0.737 local terms energy: -108.113562 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -3.485 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: 116 Temperature: 1.350000 Total energy: -144.814211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.814211 (E_RNA) where: Base-Base interactions energy: -58.123 where: short stacking energy: -39.883 Base-Backbone interact. energy: -0.673 local terms energy: -86.017680 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: 5.919 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -567.845704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845704 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -167.945 Base-Backbone interact. energy: 0.014 local terms energy: -191.066856 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -584.420447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420447 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.753 local terms energy: -187.547927 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -46.437 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -566.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326644 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.409 local terms energy: -178.318933 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -498.689051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.689051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.689051 (E_RNA) where: Base-Base interactions energy: -325.078 where: short stacking energy: -147.877 Base-Backbone interact. energy: 0.381 local terms energy: -173.991279 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -467.826137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.826137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826137 (E_RNA) where: Base-Base interactions energy: -302.110 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.572 local terms energy: -166.288074 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -385.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.834668 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.348 local terms energy: -154.587950 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -23.951 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -304.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.577837 (E_RNA) where: Base-Base interactions energy: -165.919 where: short stacking energy: -85.300 Base-Backbone interact. energy: -1.764 local terms energy: -136.894725 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -17.902 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -178.604253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.604253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.604253 (E_RNA) where: Base-Base interactions energy: -53.180 where: short stacking energy: -44.180 Base-Backbone interact. energy: -0.757 local terms energy: -124.667415 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -1.893 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -220.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.737246 (E_RNA) where: Base-Base interactions energy: -110.773 where: short stacking energy: -56.387 Base-Backbone interact. energy: -0.654 local terms energy: -109.309727 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.171770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.171770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.171770 (E_RNA) where: Base-Base interactions energy: -41.764 where: short stacking energy: -34.463 Base-Backbone interact. energy: -1.909 local terms energy: -101.498309 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: 6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -572.687493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687493 (E_RNA) where: Base-Base interactions energy: -378.326 where: short stacking energy: -150.930 Base-Backbone interact. energy: 1.335 local terms energy: -195.696304 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -555.077184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077184 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -160.770 Base-Backbone interact. energy: 0.346 local terms energy: -180.164892 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.142 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -565.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713013 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -138.229 Base-Backbone interact. energy: -1.045 local terms energy: -181.459552 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -43.684 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -496.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.885395 (E_RNA) where: Base-Base interactions energy: -322.524 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.690 local terms energy: -173.671362 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -475.206994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206994 (E_RNA) where: Base-Base interactions energy: -294.071 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.871 local terms energy: -180.265364 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.923 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -380.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.164662 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -106.347 Base-Backbone interact. energy: -1.162 local terms energy: -141.442754 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -22.615 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -290.938123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.938123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.938123 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -76.439 Base-Backbone interact. energy: -1.161 local terms energy: -126.459836 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -10.246 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -195.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.752423 (E_RNA) where: Base-Base interactions energy: -75.004 where: short stacking energy: -45.693 Base-Backbone interact. energy: 3.015 local terms energy: -123.763296 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -215.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.091410 (E_RNA) where: Base-Base interactions energy: -114.684 where: short stacking energy: -56.970 Base-Backbone interact. energy: -0.531 local terms energy: -99.876962 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -20.499 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -146.680183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.680183 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -41.834 Base-Backbone interact. energy: 1.649 local terms energy: -105.082555 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -565.450464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450464 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -164.588 Base-Backbone interact. energy: 0.079 local terms energy: -191.716926 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -49.676 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -574.631173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631173 (E_RNA) where: Base-Base interactions energy: -391.466 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.999 local terms energy: -182.166087 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -542.976173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976173 (E_RNA) where: Base-Base interactions energy: -363.775 where: short stacking energy: -145.787 Base-Backbone interact. energy: 1.334 local terms energy: -180.534429 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -468.909233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.909233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909233 (E_RNA) where: Base-Base interactions energy: -287.590 where: short stacking energy: -120.174 Base-Backbone interact. energy: 0.213 local terms energy: -181.531748 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -41.360 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: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -500.310421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.310421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.310421 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -135.522 Base-Backbone interact. energy: 0.135 local terms energy: -179.403190 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -385.791525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791525 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.338 local terms energy: -139.649550 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -347.879200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879200 (E_RNA) where: Base-Base interactions energy: -219.633 where: short stacking energy: -94.822 Base-Backbone interact. energy: -1.248 local terms energy: -126.998614 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -23.386 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: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -218.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786874 (E_RNA) where: Base-Base interactions energy: -95.846 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.489 local terms energy: -122.451879 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -8.375 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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -172.031033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.031033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.031033 (E_RNA) where: Base-Base interactions energy: -61.099 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.405 local terms energy: -110.527352 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.169 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -153.862802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.862802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.862802 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.453 local terms energy: -116.846488 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.150 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -590.689925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689925 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -157.100 Base-Backbone interact. energy: -1.174 local terms energy: -197.096026 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -546.918578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918578 (E_RNA) where: Base-Base interactions energy: -352.494 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.898 local terms energy: -193.526234 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -43.515 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -536.080635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080635 (E_RNA) where: Base-Base interactions energy: -356.256 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.099 local terms energy: -179.725545 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -483.284630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.284630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284630 (E_RNA) where: Base-Base interactions energy: -306.728 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.163 local terms energy: -176.394252 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -486.358040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358040 (E_RNA) where: Base-Base interactions energy: -305.011 where: short stacking energy: -140.521 Base-Backbone interact. energy: -1.131 local terms energy: -180.215826 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.309 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -352.196065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.196065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.196065 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -95.798 Base-Backbone interact. energy: 0.321 local terms energy: -138.983209 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -20.415 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -337.359687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.359687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.359687 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -90.981 Base-Backbone interact. energy: -1.047 local terms energy: -139.061154 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -16.950 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -239.210650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.210650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.210650 (E_RNA) where: Base-Base interactions energy: -127.083 where: short stacking energy: -62.756 Base-Backbone interact. energy: -0.373 local terms energy: -111.754846 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -15.178 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -151.489088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.489088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.489088 (E_RNA) where: Base-Base interactions energy: -53.759 where: short stacking energy: -46.905 Base-Backbone interact. energy: 0.401 local terms energy: -98.131177 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: 6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -144.683014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.683014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.683014 (E_RNA) where: Base-Base interactions energy: -40.127 where: short stacking energy: -33.881 Base-Backbone interact. energy: -2.093 local terms energy: -102.463355 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: 4.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -587.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228395 (E_RNA) where: Base-Base interactions energy: -396.042 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.821 local terms energy: -190.365677 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -538.152305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152305 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.413 local terms energy: -175.030349 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -536.733766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.733766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733766 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -149.952 Base-Backbone interact. energy: -1.205 local terms energy: -176.453749 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -477.971445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971445 (E_RNA) where: Base-Base interactions energy: -301.452 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.024 local terms energy: -176.495542 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.432 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: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -464.049945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.049945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.049945 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.312 local terms energy: -168.661200 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -354.063055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.063055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.063055 (E_RNA) where: Base-Base interactions energy: -215.307 where: short stacking energy: -96.542 Base-Backbone interact. energy: 1.184 local terms energy: -139.939608 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -23.628 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -295.786027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.786027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.786027 (E_RNA) where: Base-Base interactions energy: -170.105 where: short stacking energy: -79.944 Base-Backbone interact. energy: 0.263 local terms energy: -125.943961 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -175.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.807412 (E_RNA) where: Base-Base interactions energy: -66.229 where: short stacking energy: -46.152 Base-Backbone interact. energy: -1.245 local terms energy: -108.332869 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -202.024136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.024136 (E_RNA) where: Base-Base interactions energy: -107.360 where: short stacking energy: -69.070 Base-Backbone interact. energy: 4.768 local terms energy: -99.432254 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -174.286677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.286677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.286677 (E_RNA) where: Base-Base interactions energy: -65.273 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.711 local terms energy: -108.302440 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.158452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.158452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158452 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.843 local terms energy: -176.208611 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -556.358471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.358471 (E_RNA) where: Base-Base interactions energy: -357.075 where: short stacking energy: -158.821 Base-Backbone interact. energy: -1.268 local terms energy: -198.015073 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -53.912 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -551.335723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335723 (E_RNA) where: Base-Base interactions energy: -357.661 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.368 local terms energy: -193.307372 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -450.112875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.112875 (E_RNA) where: Base-Base interactions energy: -288.054 where: short stacking energy: -126.649 Base-Backbone interact. energy: 1.375 local terms energy: -163.433220 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -33.724 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -465.567549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.567549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.567549 (E_RNA) where: Base-Base interactions energy: -297.348 where: short stacking energy: -122.117 Base-Backbone interact. energy: -1.042 local terms energy: -167.177029 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.038 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -354.364184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.364184 (E_RNA) where: Base-Base interactions energy: -227.895 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.030 local terms energy: -126.439075 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -22.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -280.859536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.859536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.859536 (E_RNA) where: Base-Base interactions energy: -152.817 where: short stacking energy: -74.030 Base-Backbone interact. energy: 0.160 local terms energy: -128.202998 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -197.702107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.702107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.702107 (E_RNA) where: Base-Base interactions energy: -75.902 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.386 local terms energy: -121.413920 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -160.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.144026 (E_RNA) where: Base-Base interactions energy: -60.927 where: short stacking energy: -44.183 Base-Backbone interact. energy: -1.122 local terms energy: -98.094755 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -199.357755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.357755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.357755 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -53.029 Base-Backbone interact. energy: 2.577 local terms energy: -119.901224 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -7.197 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -590.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.621748 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -147.475 Base-Backbone interact. energy: -1.237 local terms energy: -185.923100 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -53.434 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -540.063270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063270 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.597 local terms energy: -184.845728 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -54.169 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -540.398885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.398885 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -149.348 Base-Backbone interact. energy: -1.193 local terms energy: -180.937414 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -44.578 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: 123 Temperature: 1.050000 Total energy: -459.800126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.800126 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.608 local terms energy: -171.120015 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -32.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -440.296690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.296690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.296690 (E_RNA) where: Base-Base interactions energy: -286.556 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.880 local terms energy: -152.860812 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -36.576 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -367.875130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.875130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875130 (E_RNA) where: Base-Base interactions energy: -230.777 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.344 local terms energy: -136.753574 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -24.341 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -295.495087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.495087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.495087 (E_RNA) where: Base-Base interactions energy: -171.132 where: short stacking energy: -89.314 Base-Backbone interact. energy: -0.257 local terms energy: -124.106169 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -20.279 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: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -197.998739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.998739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.998739 (E_RNA) where: Base-Base interactions energy: -79.907 where: short stacking energy: -55.084 Base-Backbone interact. energy: -1.262 local terms energy: -116.829713 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -170.572821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.572821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.572821 (E_RNA) where: Base-Base interactions energy: -85.491 where: short stacking energy: -55.449 Base-Backbone interact. energy: 0.535 local terms energy: -85.616551 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -151.110690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.110690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.110690 (E_RNA) where: Base-Base interactions energy: -34.496 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.704 local terms energy: -115.910436 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: 9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -584.553118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.553118 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.243 local terms energy: -178.837022 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -537.062757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062757 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -151.217 Base-Backbone interact. energy: -1.050 local terms energy: -185.910362 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -542.367597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.367597 (E_RNA) where: Base-Base interactions energy: -361.897 where: short stacking energy: -154.766 Base-Backbone interact. energy: -1.598 local terms energy: -178.871764 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.562 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -464.092380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.092380 (E_RNA) where: Base-Base interactions energy: -296.478 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.456 local terms energy: -167.157441 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -452.418016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.418016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.418016 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -120.042 Base-Backbone interact. energy: -1.976 local terms energy: -161.946824 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -356.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.189324 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -92.039 Base-Backbone interact. energy: 0.250 local terms energy: -153.277488 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -303.915671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.915671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.915671 (E_RNA) where: Base-Base interactions energy: -177.889 where: short stacking energy: -78.920 Base-Backbone interact. energy: -1.577 local terms energy: -124.449588 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -169.865581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.865581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.865581 (E_RNA) where: Base-Base interactions energy: -52.641 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.693 local terms energy: -116.531216 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -172.431979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.431979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.431979 (E_RNA) where: Base-Base interactions energy: -77.239 where: short stacking energy: -52.690 Base-Backbone interact. energy: -0.235 local terms energy: -94.958364 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -161.781633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.781633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.781633 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -45.159 Base-Backbone interact. energy: 1.706 local terms energy: -114.074985 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -581.645343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645343 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -134.112 Base-Backbone interact. energy: -1.279 local terms energy: -187.465991 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -569.959477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.959477 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -158.871 Base-Backbone interact. energy: 0.758 local terms energy: -193.788801 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -524.411240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.411240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411240 (E_RNA) where: Base-Base interactions energy: -347.871 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.049 local terms energy: -176.490642 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -471.583764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583764 (E_RNA) where: Base-Base interactions energy: -306.952 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.375 local terms energy: -164.256209 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -26.367 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: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -484.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.487237 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -137.803 Base-Backbone interact. energy: -1.321 local terms energy: -154.300802 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -312.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.124602 (E_RNA) where: Base-Base interactions energy: -165.144 where: short stacking energy: -82.035 Base-Backbone interact. energy: -0.631 local terms energy: -146.350304 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -289.904569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904569 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -80.140 Base-Backbone interact. energy: 0.270 local terms energy: -136.227382 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -174.057684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.057684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.057684 (E_RNA) where: Base-Base interactions energy: -57.013 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.322 local terms energy: -116.723194 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -218.471309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.471309 (E_RNA) where: Base-Base interactions energy: -98.124 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.550 local terms energy: -119.797460 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.337 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: 125 Temperature: 1.350000 Total energy: -148.274746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.274746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.274746 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -47.555 Base-Backbone interact. energy: -1.245 local terms energy: -95.273686 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: 6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.187322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.187322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187322 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -144.306 Base-Backbone interact. energy: -1.860 local terms energy: -195.240942 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -54.403 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -555.021202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021202 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -156.278 Base-Backbone interact. energy: -1.005 local terms energy: -188.535081 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -525.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566201 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.706 local terms energy: -177.566188 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -23.028 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -480.006851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.006851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.006851 (E_RNA) where: Base-Base interactions energy: -295.717 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.254 local terms energy: -184.036091 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -473.938903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.938903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.938903 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.445 local terms energy: -160.318771 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -34.403 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -319.496598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.496598 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -92.207 Base-Backbone interact. energy: -2.282 local terms energy: -126.527772 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -291.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.212272 (E_RNA) where: Base-Base interactions energy: -164.178 where: short stacking energy: -72.155 Base-Backbone interact. energy: 1.025 local terms energy: -128.059433 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -191.844884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.844884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.844884 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -54.772 Base-Backbone interact. energy: 0.491 local terms energy: -123.149085 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -209.158442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.158442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.158442 (E_RNA) where: Base-Base interactions energy: -99.723 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.796 local terms energy: -108.639173 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -150.215271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.215271 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.549 local terms energy: -99.960595 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -601.610347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610347 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.966 local terms energy: -188.991675 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -563.247188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247188 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.369 local terms energy: -185.176580 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -51.300 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -509.857300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.857300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.857300 (E_RNA) where: Base-Base interactions energy: -341.504 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.349 local terms energy: -168.004281 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -480.241552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.241552 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -129.841 Base-Backbone interact. energy: 0.888 local terms energy: -163.790360 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -457.586041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.586041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.586041 (E_RNA) where: Base-Base interactions energy: -290.602 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.420 local terms energy: -166.564029 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -336.252472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252472 (E_RNA) where: Base-Base interactions energy: -189.099 where: short stacking energy: -88.754 Base-Backbone interact. energy: 0.129 local terms energy: -147.281957 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -305.789553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.789553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.789553 (E_RNA) where: Base-Base interactions energy: -155.299 where: short stacking energy: -89.016 Base-Backbone interact. energy: 0.802 local terms energy: -151.292786 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -20.875 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: 127 Temperature: 1.250000 Total energy: -201.941263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.941263 (E_RNA) where: Base-Base interactions energy: -74.416 where: short stacking energy: -56.648 Base-Backbone interact. energy: -1.173 local terms energy: -126.351506 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -200.425994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.425994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.425994 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -61.293 Base-Backbone interact. energy: -1.208 local terms energy: -103.106323 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -14.398 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -160.849625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.849625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.849625 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.451 local terms energy: -106.226534 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -595.233887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.233887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233887 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -157.035 Base-Backbone interact. energy: -1.899 local terms energy: -183.692359 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.242 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -555.578109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578109 (E_RNA) where: Base-Base interactions energy: -368.491 where: short stacking energy: -148.976 Base-Backbone interact. energy: -0.075 local terms energy: -187.012438 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -534.651418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.651418 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.435 local terms energy: -187.588273 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -493.203551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.203551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203551 (E_RNA) where: Base-Base interactions energy: -316.248 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.096 local terms energy: -176.859315 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -458.541063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.541063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.541063 (E_RNA) where: Base-Base interactions energy: -289.528 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.224 local terms energy: -168.789161 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -325.128240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.128240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.128240 (E_RNA) where: Base-Base interactions energy: -196.584 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.932 local terms energy: -127.612511 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -15.445 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -309.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.405077 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.501 local terms energy: -133.184124 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -172.784052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.784052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.784052 (E_RNA) where: Base-Base interactions energy: -60.753 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.689 local terms energy: -111.342437 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: 8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -173.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914161 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.032 local terms energy: -104.398749 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -216.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570564 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.484 local terms energy: -127.928101 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -21.902 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -585.263997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.263997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263997 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.869 local terms energy: -182.774128 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -557.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.983545 (E_RNA) where: Base-Base interactions energy: -373.293 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.293 local terms energy: -184.397553 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -54.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -523.609784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.609784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.609784 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.321 local terms energy: -172.591030 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -463.998135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.998135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998135 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -129.376 Base-Backbone interact. energy: -2.224 local terms energy: -163.942613 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -468.691703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691703 (E_RNA) where: Base-Base interactions energy: -313.211 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.376 local terms energy: -155.105203 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -324.338631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338631 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.569 local terms energy: -128.495891 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -22.518 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: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -298.969779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.969779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.969779 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -77.300 Base-Backbone interact. energy: -1.504 local terms energy: -135.091149 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -15.729 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: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -216.525723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.525723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525723 (E_RNA) where: Base-Base interactions energy: -87.209 where: short stacking energy: -75.410 Base-Backbone interact. energy: 0.117 local terms energy: -129.433264 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -11.043 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: 129 Temperature: 1.300000 Total energy: -169.103928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.103928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.103928 (E_RNA) where: Base-Base interactions energy: -60.539 where: short stacking energy: -45.140 Base-Backbone interact. energy: -0.567 local terms energy: -107.997015 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -187.464613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.464613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.464613 (E_RNA) where: Base-Base interactions energy: -73.519 where: short stacking energy: -45.643 Base-Backbone interact. energy: -2.273 local terms energy: -111.672406 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -590.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572873 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.907 local terms energy: -184.040070 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -29.812 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -571.640656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640656 (E_RNA) where: Base-Base interactions energy: -378.107 where: short stacking energy: -161.420 Base-Backbone interact. energy: -1.447 local terms energy: -192.086850 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -46.230 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -497.444273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.444273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.444273 (E_RNA) where: Base-Base interactions energy: -313.665 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.727 local terms energy: -183.052240 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -492.250469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.250469 (E_RNA) where: Base-Base interactions energy: -320.993 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.382 local terms energy: -170.874828 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -38.845 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: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -486.368612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.368612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.368612 (E_RNA) where: Base-Base interactions energy: -321.816 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.186 local terms energy: -164.367058 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -310.367838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.367838 (E_RNA) where: Base-Base interactions energy: -167.904 where: short stacking energy: -83.959 Base-Backbone interact. energy: -1.197 local terms energy: -141.266706 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -298.862548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.862548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.862548 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.844 local terms energy: -130.789031 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -13.887 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -226.961853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.961853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.961853 (E_RNA) where: Base-Base interactions energy: -121.313 where: short stacking energy: -65.242 Base-Backbone interact. energy: 4.270 local terms energy: -109.919432 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -219.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.064296 (E_RNA) where: Base-Base interactions energy: -103.717 where: short stacking energy: -63.943 Base-Backbone interact. energy: 1.334 local terms energy: -116.681459 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -167.333583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.333583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.333583 (E_RNA) where: Base-Base interactions energy: -56.395 where: short stacking energy: -42.969 Base-Backbone interact. energy: -1.009 local terms energy: -109.929072 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: 10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -583.727350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727350 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -151.616 Base-Backbone interact. energy: -2.383 local terms energy: -188.417368 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.951 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -552.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080782 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -157.950 Base-Backbone interact. energy: 0.973 local terms energy: -176.549947 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -41.564 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -506.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.200554 (E_RNA) where: Base-Base interactions energy: -317.324 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.328 local terms energy: -188.548679 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -485.396157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.396157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396157 (E_RNA) where: Base-Base interactions energy: -319.442 where: short stacking energy: -148.501 Base-Backbone interact. energy: 0.261 local terms energy: -166.215701 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -486.834661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.834661 (E_RNA) where: Base-Base interactions energy: -318.559 where: short stacking energy: -131.756 Base-Backbone interact. energy: 0.327 local terms energy: -168.603300 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -310.685624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.685624 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -72.286 Base-Backbone interact. energy: 1.810 local terms energy: -143.090520 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -297.940497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.940497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.940497 (E_RNA) where: Base-Base interactions energy: -171.306 where: short stacking energy: -87.274 Base-Backbone interact. energy: 1.408 local terms energy: -128.043024 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -224.310440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.310440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.310440 (E_RNA) where: Base-Base interactions energy: -115.827 where: short stacking energy: -45.386 Base-Backbone interact. energy: -2.042 local terms energy: -106.440783 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -14.976 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -221.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.072425 (E_RNA) where: Base-Base interactions energy: -101.172 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.287 local terms energy: -119.612848 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -9.393 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -167.649599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.649599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.649599 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -46.928 Base-Backbone interact. energy: -1.623 local terms energy: -97.268536 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: 0.489 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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -565.649584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649584 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -157.444 Base-Backbone interact. energy: -1.050 local terms energy: -193.582931 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -562.811988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811988 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -143.758 Base-Backbone interact. energy: 1.154 local terms energy: -181.469954 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -527.753506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753506 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.406 local terms energy: -172.434500 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -485.052293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052293 (E_RNA) where: Base-Base interactions energy: -307.007 where: short stacking energy: -132.924 Base-Backbone interact. energy: -0.046 local terms energy: -177.999095 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.442 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -471.323860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323860 (E_RNA) where: Base-Base interactions energy: -302.289 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.176 local terms energy: -168.858248 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -34.922 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -327.211947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.211947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.211947 (E_RNA) where: Base-Base interactions energy: -174.771 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.711 local terms energy: -151.729754 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -304.155417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.155417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.155417 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -91.591 Base-Backbone interact. energy: 1.837 local terms energy: -117.853018 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -182.940405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.940405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.940405 (E_RNA) where: Base-Base interactions energy: -88.624 where: short stacking energy: -51.200 Base-Backbone interact. energy: -1.758 local terms energy: -92.558975 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -3.883 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -217.499778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.499778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.499778 (E_RNA) where: Base-Base interactions energy: -106.042 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.426 local terms energy: -111.032021 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: 2.841 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: 132 Temperature: 1.350000 Total energy: -145.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.422403 (E_RNA) where: Base-Base interactions energy: -40.394 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.810 local terms energy: -104.217844 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -571.701140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701140 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -157.586 Base-Backbone interact. energy: 0.081 local terms energy: -190.913519 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -565.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334648 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -144.322 Base-Backbone interact. energy: -1.164 local terms energy: -178.328720 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -503.583877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.583877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.583877 (E_RNA) where: Base-Base interactions energy: -321.585 where: short stacking energy: -134.828 Base-Backbone interact. energy: -1.065 local terms energy: -180.934378 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -40.524 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: 133 Temperature: 1.050000 Total energy: -468.960207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.960207 (E_RNA) where: Base-Base interactions energy: -302.366 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.341 local terms energy: -166.252881 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -39.678 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: 133 Temperature: 1.100000 Total energy: -464.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.035056 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.275 local terms energy: -154.972503 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -304.837265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.837265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.837265 (E_RNA) where: Base-Base interactions energy: -172.457 where: short stacking energy: -92.392 Base-Backbone interact. energy: 0.234 local terms energy: -132.615030 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -297.225122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.225122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.225122 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.088 local terms energy: -135.024811 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -235.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.750782 (E_RNA) where: Base-Base interactions energy: -104.457 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.335 local terms energy: -130.958679 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -183.407188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.407188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.407188 (E_RNA) where: Base-Base interactions energy: -84.927 where: short stacking energy: -52.983 Base-Backbone interact. energy: 0.927 local terms energy: -99.407179 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: 0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -143.867720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.867720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.867720 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.543 local terms energy: -96.831173 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -9.399 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -580.023847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023847 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.349 local terms energy: -177.814711 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -562.264391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264391 (E_RNA) where: Base-Base interactions energy: -377.685 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.595 local terms energy: -183.984299 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -548.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.373964 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.224 local terms energy: -181.611988 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -461.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226180 (E_RNA) where: Base-Base interactions energy: -285.959 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.269 local terms energy: -174.998694 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -453.524147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524147 (E_RNA) where: Base-Base interactions energy: -296.416 where: short stacking energy: -122.723 Base-Backbone interact. energy: 2.280 local terms energy: -159.388021 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -337.607902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.607902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.607902 (E_RNA) where: Base-Base interactions energy: -206.578 where: short stacking energy: -86.774 Base-Backbone interact. energy: -1.613 local terms energy: -129.417682 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -299.584524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.584524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.584524 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -81.573 Base-Backbone interact. energy: -1.428 local terms energy: -115.820681 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -241.256016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256016 (E_RNA) where: Base-Base interactions energy: -119.239 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.079 local terms energy: -121.937943 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.380 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -159.989520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.989520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.989520 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.321 local terms energy: -110.075540 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -0.712 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -172.639185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.639185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.639185 (E_RNA) where: Base-Base interactions energy: -64.122 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.958 local terms energy: -107.559784 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -12.388 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -588.284103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.284103 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -149.199 Base-Backbone interact. energy: -1.577 local terms energy: -183.712142 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -551.943779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943779 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.250 local terms energy: -187.548205 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -22.875 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -530.974609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.974609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.974609 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.932 local terms energy: -179.150243 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -483.165979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.165979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.165979 (E_RNA) where: Base-Base interactions energy: -295.487 where: short stacking energy: -128.940 Base-Backbone interact. energy: -2.586 local terms energy: -185.093664 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -466.843466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843466 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -133.075 Base-Backbone interact. energy: -1.552 local terms energy: -162.891477 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -318.531663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.531663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.531663 (E_RNA) where: Base-Base interactions energy: -182.090 where: short stacking energy: -90.373 Base-Backbone interact. energy: 1.836 local terms energy: -138.277398 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -323.075804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.075804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.075804 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -88.525 Base-Backbone interact. energy: -0.368 local terms energy: -141.987831 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -221.180310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180310 (E_RNA) where: Base-Base interactions energy: -103.117 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.281 local terms energy: -117.782078 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -185.122013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.122013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.122013 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.431 local terms energy: -102.578781 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -162.880631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.880631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.880631 (E_RNA) where: Base-Base interactions energy: -76.087 where: short stacking energy: -48.977 Base-Backbone interact. energy: -1.092 local terms energy: -85.701508 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: 14.095 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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -571.716323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716323 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -150.408 Base-Backbone interact. energy: 4.473 local terms energy: -196.240606 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.473 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -568.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422572 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -147.684 Base-Backbone interact. energy: -1.183 local terms energy: -182.812325 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -25.213 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -546.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624145 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -136.700 Base-Backbone interact. energy: -1.522 local terms energy: -178.542706 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -477.026949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026949 (E_RNA) where: Base-Base interactions energy: -302.205 where: short stacking energy: -136.529 Base-Backbone interact. energy: -1.692 local terms energy: -173.130040 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -471.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.832041 (E_RNA) where: Base-Base interactions energy: -301.986 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.385 local terms energy: -169.461057 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -28.071 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -359.425537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.425537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.425537 (E_RNA) where: Base-Base interactions energy: -210.671 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.162 local terms energy: -148.592879 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -291.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.055128 (E_RNA) where: Base-Base interactions energy: -172.683 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.797 local terms energy: -117.575181 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -249.657076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.657076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.657076 (E_RNA) where: Base-Base interactions energy: -126.603 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.490 local terms energy: -122.564365 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -183.579731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.579731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.579731 (E_RNA) where: Base-Base interactions energy: -88.727 where: short stacking energy: -41.086 Base-Backbone interact. energy: 2.406 local terms energy: -97.259145 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: 7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -152.029561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.029561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.029561 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -43.461 Base-Backbone interact. energy: -0.425 local terms energy: -102.143921 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: 8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -576.106575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106575 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -160.083 Base-Backbone interact. energy: -1.051 local terms energy: -195.842326 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -50.150 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -569.098142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098142 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -155.082 Base-Backbone interact. energy: 0.711 local terms energy: -179.082754 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -28.357 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: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -539.887444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887444 (E_RNA) where: Base-Base interactions energy: -369.645 where: short stacking energy: -153.897 Base-Backbone interact. energy: 0.605 local terms energy: -170.847271 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -478.793724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.793724 (E_RNA) where: Base-Base interactions energy: -310.619 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.339 local terms energy: -167.836089 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -464.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.335644 (E_RNA) where: Base-Base interactions energy: -296.219 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.651 local terms energy: -167.465353 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -41.401 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: 137 Temperature: 1.150000 Total energy: -424.677879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.677879 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -107.887 Base-Backbone interact. energy: 2.016 local terms energy: -149.671979 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -28.535 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -317.295016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.295016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.295016 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.720 local terms energy: -130.873547 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -19.085 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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -231.128027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128027 (E_RNA) where: Base-Base interactions energy: -103.183 where: short stacking energy: -68.939 Base-Backbone interact. energy: 0.270 local terms energy: -128.214151 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -232.481208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.481208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.481208 (E_RNA) where: Base-Base interactions energy: -125.181 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.342 local terms energy: -106.957974 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.882 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -157.220433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.220433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.220433 (E_RNA) where: Base-Base interactions energy: -58.246 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.387 local terms energy: -98.587033 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: 7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -576.864237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864237 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -149.763 Base-Backbone interact. energy: -1.179 local terms energy: -181.167060 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.264 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -557.861288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861288 (E_RNA) where: Base-Base interactions energy: -368.968 where: short stacking energy: -157.145 Base-Backbone interact. energy: 0.203 local terms energy: -189.096399 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -539.775376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.775376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775376 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -150.153 Base-Backbone interact. energy: -1.090 local terms energy: -171.539049 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -497.691444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691444 (E_RNA) where: Base-Base interactions energy: -330.079 where: short stacking energy: -142.624 Base-Backbone interact. energy: -1.445 local terms energy: -166.166803 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -472.727625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.727625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.727625 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.398 local terms energy: -169.301235 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -425.688981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688981 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.064 local terms energy: -152.554396 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -293.845496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.845496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.845496 (E_RNA) where: Base-Base interactions energy: -181.874 where: short stacking energy: -71.811 Base-Backbone interact. energy: 1.578 local terms energy: -113.549184 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -17.745 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -240.947407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.947407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.947407 (E_RNA) where: Base-Base interactions energy: -123.874 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.586 local terms energy: -116.487344 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -165.806242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.806242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.806242 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -41.653 Base-Backbone interact. energy: -0.694 local terms energy: -117.013623 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: 3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -230.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106892 (E_RNA) where: Base-Base interactions energy: -117.474 where: short stacking energy: -58.629 Base-Backbone interact. energy: 0.193 local terms energy: -112.825366 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -14.194 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -581.401623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401623 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.481 local terms energy: -178.952993 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -28.534 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -566.864287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864287 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.827 local terms energy: -175.663626 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -45.157 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -533.288363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288363 (E_RNA) where: Base-Base interactions energy: -359.016 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.175 local terms energy: -174.097342 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -485.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460845 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.129 local terms energy: -179.144163 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -25.326 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -446.676317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.676317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.676317 (E_RNA) where: Base-Base interactions energy: -279.485 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.760 local terms energy: -166.431144 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -409.566349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.566349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.566349 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -121.458 Base-Backbone interact. energy: 0.094 local terms energy: -148.364120 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.047 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: 139 Temperature: 1.200000 Total energy: -297.444247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444247 (E_RNA) where: Base-Base interactions energy: -167.076 where: short stacking energy: -80.544 Base-Backbone interact. energy: -2.042 local terms energy: -128.325606 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -241.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.666068 (E_RNA) where: Base-Base interactions energy: -116.915 where: short stacking energy: -72.981 Base-Backbone interact. energy: -1.138 local terms energy: -123.612306 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -171.931079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.931079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931079 (E_RNA) where: Base-Base interactions energy: -58.540 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.717 local terms energy: -112.674938 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -183.999153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.999153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.999153 (E_RNA) where: Base-Base interactions energy: -82.222 where: short stacking energy: -44.220 Base-Backbone interact. energy: 0.290 local terms energy: -102.066839 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: 6.954 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: 140 Temperature: 0.900000 Total energy: -588.304993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304993 (E_RNA) where: Base-Base interactions energy: -393.309 where: short stacking energy: -144.172 Base-Backbone interact. energy: -0.841 local terms energy: -194.155314 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -580.257617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257617 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -147.603 Base-Backbone interact. energy: -0.457 local terms energy: -184.945180 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -511.648901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.648901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.648901 (E_RNA) where: Base-Base interactions energy: -339.140 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.162 local terms energy: -172.347250 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -530.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694316 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.041 local terms energy: -180.203587 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -474.776467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.776467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.776467 (E_RNA) where: Base-Base interactions energy: -306.582 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.305 local terms energy: -167.890146 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -370.980801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.980801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.980801 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.508 local terms energy: -156.328134 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -25.114 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: 140 Temperature: 1.200000 Total energy: -304.032336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.032336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.032336 (E_RNA) where: Base-Base interactions energy: -167.440 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.943 local terms energy: -135.649562 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -214.669338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.669338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.669338 (E_RNA) where: Base-Base interactions energy: -96.565 where: short stacking energy: -46.851 Base-Backbone interact. energy: 1.375 local terms energy: -119.478682 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -206.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.488787 (E_RNA) where: Base-Base interactions energy: -89.598 where: short stacking energy: -54.391 Base-Backbone interact. energy: 1.042 local terms energy: -117.932418 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.304 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -154.891858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.891858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.891858 (E_RNA) where: Base-Base interactions energy: -59.576 where: short stacking energy: -48.764 Base-Backbone interact. energy: 5.797 local terms energy: -101.112702 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -587.444093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444093 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -152.425 Base-Backbone interact. energy: 0.262 local terms energy: -203.509714 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -28.621 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -580.496044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496044 (E_RNA) where: Base-Base interactions energy: -390.918 where: short stacking energy: -139.841 Base-Backbone interact. energy: -1.025 local terms energy: -188.553165 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -29.547 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: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -496.158017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.158017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.158017 (E_RNA) where: Base-Base interactions energy: -314.847 where: short stacking energy: -137.016 Base-Backbone interact. energy: -2.133 local terms energy: -179.177954 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -36.770 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -42.162 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -521.704098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.704098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704098 (E_RNA) where: Base-Base interactions energy: -354.785 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.309 local terms energy: -166.610862 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -455.684601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.684601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.684601 (E_RNA) where: Base-Base interactions energy: -278.505 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.860 local terms energy: -176.319827 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -320.177263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.177263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.177263 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -74.699 Base-Backbone interact. energy: -0.749 local terms energy: -130.360680 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -7.589 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: 141 Temperature: 1.200000 Total energy: -354.197579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.197579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.197579 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -96.950 Base-Backbone interact. energy: 0.230 local terms energy: -138.049822 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -225.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406381 (E_RNA) where: Base-Base interactions energy: -127.275 where: short stacking energy: -68.005 Base-Backbone interact. energy: 2.411 local terms energy: -100.542463 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.411 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -161.070358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.070358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.070358 (E_RNA) where: Base-Base interactions energy: -60.241 where: short stacking energy: -47.043 Base-Backbone interact. energy: 0.056 local terms energy: -100.884893 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.462 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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -157.697167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.697167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.697167 (E_RNA) where: Base-Base interactions energy: -61.137 where: short stacking energy: -50.828 Base-Backbone interact. energy: 0.660 local terms energy: -97.220172 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.584 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -590.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632850 (E_RNA) where: Base-Base interactions energy: -385.062 where: short stacking energy: -167.567 Base-Backbone interact. energy: -3.259 local terms energy: -202.311692 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -53.134 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -586.345855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345855 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -148.998 Base-Backbone interact. energy: -1.843 local terms energy: -186.969644 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -42.206 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -547.813138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.813138 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -157.783 Base-Backbone interact. energy: -1.750 local terms energy: -173.350817 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -489.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123526 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.643 local terms energy: -172.731079 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -38.376 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -440.836577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.836577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.836577 (E_RNA) where: Base-Base interactions energy: -275.654 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.217 local terms energy: -164.965210 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -333.458339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.458339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.458339 (E_RNA) where: Base-Base interactions energy: -183.993 where: short stacking energy: -94.577 Base-Backbone interact. energy: -0.220 local terms energy: -149.245057 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -243.856325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.856325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856325 (E_RNA) where: Base-Base interactions energy: -124.745 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.272 local terms energy: -118.839110 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -312.198621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.198621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.198621 (E_RNA) where: Base-Base interactions energy: -185.467 where: short stacking energy: -66.678 Base-Backbone interact. energy: 0.939 local terms energy: -127.670763 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -158.474034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.474034 (E_RNA) where: Base-Base interactions energy: -52.366 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.572 local terms energy: -105.536448 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: 10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -161.327864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.327864 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -39.758 Base-Backbone interact. energy: 1.786 local terms energy: -108.711761 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -592.226774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226774 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -168.196 Base-Backbone interact. energy: -2.202 local terms energy: -187.096440 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -588.321193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321193 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -143.043 Base-Backbone interact. energy: -1.545 local terms energy: -180.115561 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -534.184600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184600 (E_RNA) where: Base-Base interactions energy: -347.288 where: short stacking energy: -139.264 Base-Backbone interact. energy: -0.209 local terms energy: -186.687470 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -483.567656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.567656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.567656 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.906 local terms energy: -174.781974 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -458.099327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.099327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.099327 (E_RNA) where: Base-Base interactions energy: -286.720 where: short stacking energy: -129.204 Base-Backbone interact. energy: -1.556 local terms energy: -169.823491 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -43.445 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -328.484777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484777 (E_RNA) where: Base-Base interactions energy: -184.522 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.158 local terms energy: -143.805460 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -243.114694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114694 (E_RNA) where: Base-Base interactions energy: -110.267 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.422 local terms energy: -132.425656 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -305.652967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.652967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.652967 (E_RNA) where: Base-Base interactions energy: -176.825 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.890 local terms energy: -127.937481 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -162.311015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.311015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.311015 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -45.425 Base-Backbone interact. energy: 1.619 local terms energy: -104.607251 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: 3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -158.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.456773 (E_RNA) where: Base-Base interactions energy: -56.812 where: short stacking energy: -50.305 Base-Backbone interact. energy: -1.101 local terms energy: -100.543881 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -574.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518983 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.687 local terms energy: -187.138696 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -30.393 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -582.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662657 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -145.870 Base-Backbone interact. energy: 0.680 local terms energy: -183.025221 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -480.899770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.899770 (E_RNA) where: Base-Base interactions energy: -304.237 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.237 local terms energy: -176.425707 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -35.869 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: 144 Temperature: 1.050000 Total energy: -526.827813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827813 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.723 local terms energy: -180.143707 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.715 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -457.634494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.634494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.634494 (E_RNA) where: Base-Base interactions energy: -278.244 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.216 local terms energy: -179.174365 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -370.007895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.007895 (E_RNA) where: Base-Base interactions energy: -227.378 where: short stacking energy: -101.984 Base-Backbone interact. energy: -1.018 local terms energy: -141.611401 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -331.962073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.962073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.962073 (E_RNA) where: Base-Base interactions energy: -195.024 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.476 local terms energy: -136.462121 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -17.874 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -229.630049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.630049 (E_RNA) where: Base-Base interactions energy: -103.375 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.326 local terms energy: -125.929572 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -7.945 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -165.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.000937 (E_RNA) where: Base-Base interactions energy: -57.991 where: short stacking energy: -57.943 Base-Backbone interact. energy: 1.307 local terms energy: -108.317328 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -13.478 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -152.348783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.348783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.348783 (E_RNA) where: Base-Base interactions energy: -40.347 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.631 local terms energy: -111.370575 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -19.245 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -586.146078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146078 (E_RNA) where: Base-Base interactions energy: -384.159 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.903 local terms energy: -201.084321 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -581.972868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.972868 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.579 local terms energy: -187.877260 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -47.535 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -506.775865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.775865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775865 (E_RNA) where: Base-Base interactions energy: -335.349 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.273 local terms energy: -171.153163 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -521.087828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.087828 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -128.770 Base-Backbone interact. energy: 0.573 local terms energy: -178.050524 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -428.280875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.280875 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -112.464 Base-Backbone interact. energy: 0.675 local terms energy: -156.517728 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -319.005441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.005441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.005441 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.734 local terms energy: -143.087490 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -303.961902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.961902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961902 (E_RNA) where: Base-Base interactions energy: -169.148 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.834 local terms energy: -133.980209 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -177.257864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257864 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -60.059 Base-Backbone interact. energy: 0.036 local terms energy: -112.481541 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -212.333566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.333566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.333566 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.510 local terms energy: -107.290598 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -152.133792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.133792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.133792 (E_RNA) where: Base-Base interactions energy: -58.793 where: short stacking energy: -46.850 Base-Backbone interact. energy: -0.838 local terms energy: -92.502996 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: 3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -604.477810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477810 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -151.543 Base-Backbone interact. energy: -1.059 local terms energy: -189.206523 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -568.982043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982043 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.935 local terms energy: -188.447699 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -42.580 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -548.984522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.984522 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.744 local terms energy: -178.480921 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -46.402 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -493.602061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.602061 (E_RNA) where: Base-Base interactions energy: -326.020 where: short stacking energy: -133.457 Base-Backbone interact. energy: 1.552 local terms energy: -169.134489 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -21.775 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -420.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.844602 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -122.592 Base-Backbone interact. energy: 2.662 local terms energy: -155.911831 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -318.080916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080916 (E_RNA) where: Base-Base interactions energy: -181.053 where: short stacking energy: -80.397 Base-Backbone interact. energy: -0.797 local terms energy: -136.231206 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -296.302172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.302172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.302172 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.320 local terms energy: -138.167570 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -175.494534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.494534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.494534 (E_RNA) where: Base-Base interactions energy: -78.432 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.657 local terms energy: -96.405738 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.246 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -284.120853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.120853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.120853 (E_RNA) where: Base-Base interactions energy: -133.155 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.607 local terms energy: -150.358556 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -17.161 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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -157.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.745636 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -48.213 Base-Backbone interact. energy: 0.131 local terms energy: -99.386205 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -3.790 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: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.504628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504628 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.429 local terms energy: -184.878849 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822492 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -162.738 Base-Backbone interact. energy: 0.109 local terms energy: -185.587641 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.587 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -538.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.035670 (E_RNA) where: Base-Base interactions energy: -363.370 where: short stacking energy: -141.354 Base-Backbone interact. energy: -1.803 local terms energy: -172.863566 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -42.050 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: 147 Temperature: 1.050000 Total energy: -507.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719603 (E_RNA) where: Base-Base interactions energy: -320.636 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.234 local terms energy: -186.848651 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -41.049 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -413.759812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.759812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.759812 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.600 local terms energy: -157.258888 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -353.178210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.178210 (E_RNA) where: Base-Base interactions energy: -213.701 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.599 local terms energy: -138.878041 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -304.513587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.513587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.513587 (E_RNA) where: Base-Base interactions energy: -168.303 where: short stacking energy: -77.219 Base-Backbone interact. energy: -1.168 local terms energy: -135.042442 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -17.963 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: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -277.693385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.693385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.693385 (E_RNA) where: Base-Base interactions energy: -151.536 where: short stacking energy: -72.645 Base-Backbone interact. energy: -1.108 local terms energy: -125.049763 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -167.184307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.184307 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -57.592 Base-Backbone interact. energy: -1.391 local terms energy: -101.426987 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: 9.648 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: 147 Temperature: 1.350000 Total energy: -156.572599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.572599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.572599 (E_RNA) where: Base-Base interactions energy: -65.015 where: short stacking energy: -35.354 Base-Backbone interact. energy: -1.449 local terms energy: -90.108276 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 12.542 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -596.023947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023947 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -149.319 Base-Backbone interact. energy: -1.634 local terms energy: -190.273598 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -46.260 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -552.579333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.579333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579333 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.259 local terms energy: -179.211675 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -490.844754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.844754 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -135.370 Base-Backbone interact. energy: -1.519 local terms energy: -165.582831 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -21.598 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -497.063513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.063513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.063513 (E_RNA) where: Base-Base interactions energy: -322.505 where: short stacking energy: -138.947 Base-Backbone interact. energy: -0.163 local terms energy: -174.395416 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -442.072844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.072844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.072844 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -111.257 Base-Backbone interact. energy: -1.445 local terms energy: -170.597187 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -361.803787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.803787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.803787 (E_RNA) where: Base-Base interactions energy: -220.458 where: short stacking energy: -84.365 Base-Backbone interact. energy: -1.170 local terms energy: -140.176313 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -21.169 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -339.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.088509 (E_RNA) where: Base-Base interactions energy: -193.470 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.561 local terms energy: -145.058170 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -301.396069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.396069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.396069 (E_RNA) where: Base-Base interactions energy: -171.691 where: short stacking energy: -84.221 Base-Backbone interact. energy: 1.622 local terms energy: -131.326866 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -166.219321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.219321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.219321 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -55.335 Base-Backbone interact. energy: -0.847 local terms energy: -104.992694 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -139.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.028589 (E_RNA) where: Base-Base interactions energy: -39.393 where: short stacking energy: -33.271 Base-Backbone interact. energy: -1.236 local terms energy: -98.399700 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -601.005021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005021 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.670 local terms energy: -193.096367 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -52.330 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -547.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521587 (E_RNA) where: Base-Base interactions energy: -365.697 where: short stacking energy: -151.908 Base-Backbone interact. energy: -1.271 local terms energy: -180.553187 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -49.075 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: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -485.652116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.652116 (E_RNA) where: Base-Base interactions energy: -311.111 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.119 local terms energy: -174.422091 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -478.885582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.885582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.885582 (E_RNA) where: Base-Base interactions energy: -298.648 where: short stacking energy: -133.843 Base-Backbone interact. energy: -1.841 local terms energy: -178.396533 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -37.771 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -479.524134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.524134 (E_RNA) where: Base-Base interactions energy: -325.125 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.454 local terms energy: -153.945006 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -41.329 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -322.732620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.732620 (E_RNA) where: Base-Base interactions energy: -180.492 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.930 local terms energy: -141.310172 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -306.864499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.864499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.864499 (E_RNA) where: Base-Base interactions energy: -173.807 where: short stacking energy: -84.223 Base-Backbone interact. energy: 0.900 local terms energy: -133.957078 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -16.933 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -306.030189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.030189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.030189 (E_RNA) where: Base-Base interactions energy: -199.274 where: short stacking energy: -82.195 Base-Backbone interact. energy: 1.647 local terms energy: -108.403054 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -158.116421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.116421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.116421 (E_RNA) where: Base-Base interactions energy: -47.833 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.416 local terms energy: -109.867871 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: 10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -157.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.428023 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.527 local terms energy: -102.026467 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -10.257 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: 150 Temperature: 0.900000 Total energy: -597.363284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363284 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.892 local terms energy: -191.855743 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.652 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: 150 Temperature: 0.950000 Total energy: -566.639427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639427 (E_RNA) where: Base-Base interactions energy: -364.044 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.768 local terms energy: -201.827899 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.938 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -489.495853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.495853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495853 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -139.776 Base-Backbone interact. energy: -0.901 local terms energy: -168.908299 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -460.877387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.877387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.877387 (E_RNA) where: Base-Base interactions energy: -293.369 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.221 local terms energy: -167.287645 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -470.177015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177015 (E_RNA) where: Base-Base interactions energy: -307.496 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.888 local terms energy: -161.793079 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -325.079009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.079009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.079009 (E_RNA) where: Base-Base interactions energy: -177.665 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.671 local terms energy: -146.742846 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -320.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.458391 (E_RNA) where: Base-Base interactions energy: -183.106 where: short stacking energy: -83.425 Base-Backbone interact. energy: -0.717 local terms energy: -136.635610 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -288.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.514869 (E_RNA) where: Base-Base interactions energy: -155.407 where: short stacking energy: -80.159 Base-Backbone interact. energy: 1.080 local terms energy: -134.187639 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -176.132717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.132717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.132717 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -53.587 Base-Backbone interact. energy: 0.138 local terms energy: -106.966459 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -156.817464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.817464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.817464 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -39.876 Base-Backbone interact. energy: 1.485 local terms energy: -111.484044 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: 6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -591.461961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461961 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -152.938 Base-Backbone interact. energy: -1.865 local terms energy: -181.444674 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -577.761785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761785 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -160.041 Base-Backbone interact. energy: 1.985 local terms energy: -199.616159 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -506.363931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363931 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.557 local terms energy: -174.439131 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -463.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.771557 (E_RNA) where: Base-Base interactions energy: -283.949 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.761 local terms energy: -179.061173 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -39.072 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -443.462693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.462693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462693 (E_RNA) where: Base-Base interactions energy: -287.454 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.502 local terms energy: -155.506011 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -332.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026926 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -92.159 Base-Backbone interact. energy: -1.619 local terms energy: -143.922027 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -20.783 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -295.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.249677 (E_RNA) where: Base-Base interactions energy: -166.706 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.975 local terms energy: -127.568934 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -11.280 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -287.247393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.247393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.247393 (E_RNA) where: Base-Base interactions energy: -165.152 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.264 local terms energy: -121.831751 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -185.939195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.939195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.939195 (E_RNA) where: Base-Base interactions energy: -75.725 where: short stacking energy: -46.284 Base-Backbone interact. energy: -2.357 local terms energy: -107.857167 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -14.973 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: 151 Temperature: 1.350000 Total energy: -151.006899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.006899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.006899 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -35.415 Base-Backbone interact. energy: 2.885 local terms energy: -106.643493 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -17.148 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -570.156847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156847 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -152.167 Base-Backbone interact. energy: -1.463 local terms energy: -187.593316 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -581.207034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207034 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -144.209 Base-Backbone interact. energy: -2.790 local terms energy: -188.400791 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.692 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -518.948624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948624 (E_RNA) where: Base-Base interactions energy: -323.471 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.770 local terms energy: -194.707983 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -469.569693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.569693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.569693 (E_RNA) where: Base-Base interactions energy: -295.248 where: short stacking energy: -128.562 Base-Backbone interact. energy: -1.071 local terms energy: -173.249918 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -459.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.903044 (E_RNA) where: Base-Base interactions energy: -291.875 where: short stacking energy: -133.265 Base-Backbone interact. energy: -1.822 local terms energy: -166.205205 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -25.693 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: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -326.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.609219 (E_RNA) where: Base-Base interactions energy: -185.721 where: short stacking energy: -80.596 Base-Backbone interact. energy: 0.256 local terms energy: -141.144351 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -301.748054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.748054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.748054 (E_RNA) where: Base-Base interactions energy: -160.940 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.268 local terms energy: -140.540054 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -18.611 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: 152 Temperature: 1.250000 Total energy: -286.768730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.768730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.768730 (E_RNA) where: Base-Base interactions energy: -157.297 where: short stacking energy: -73.768 Base-Backbone interact. energy: 3.621 local terms energy: -133.093143 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -185.052616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.052616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.052616 (E_RNA) where: Base-Base interactions energy: -67.828 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.344 local terms energy: -116.881226 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -168.878865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.878865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.878865 (E_RNA) where: Base-Base interactions energy: -71.568 where: short stacking energy: -36.029 Base-Backbone interact. energy: -1.196 local terms energy: -96.115413 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: 11.644 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: 153 Temperature: 0.900000 Total energy: -579.301169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301169 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -153.596 Base-Backbone interact. energy: 0.034 local terms energy: -196.612916 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -586.151120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151120 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -140.526 Base-Backbone interact. energy: -1.736 local terms energy: -184.133989 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -503.374471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.374471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374471 (E_RNA) where: Base-Base interactions energy: -335.370 where: short stacking energy: -142.342 Base-Backbone interact. energy: -1.575 local terms energy: -166.429248 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -41.077 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -467.316323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.316323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316323 (E_RNA) where: Base-Base interactions energy: -302.087 where: short stacking energy: -139.555 Base-Backbone interact. energy: 2.563 local terms energy: -167.792457 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -463.122254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.122254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.122254 (E_RNA) where: Base-Base interactions energy: -303.604 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.055 local terms energy: -159.463081 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -41.376 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: 153 Temperature: 1.150000 Total energy: -318.528813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.528813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.528813 (E_RNA) where: Base-Base interactions energy: -178.719 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.742 local terms energy: -139.068431 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -18.986 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: 153 Temperature: 1.200000 Total energy: -309.222925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.222925 (E_RNA) where: Base-Base interactions energy: -172.130 where: short stacking energy: -97.536 Base-Backbone interact. energy: 0.235 local terms energy: -137.327524 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -285.750443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.750443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750443 (E_RNA) where: Base-Base interactions energy: -150.796 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.444 local terms energy: -134.510623 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -160.388963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388963 (E_RNA) where: Base-Base interactions energy: -46.286 where: short stacking energy: -46.286 Base-Backbone interact. energy: -0.494 local terms energy: -113.609388 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: 4.288 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -156.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.989082 (E_RNA) where: Base-Base interactions energy: -51.160 where: short stacking energy: -36.470 Base-Backbone interact. energy: -1.390 local terms energy: -104.438752 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -610.204985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.204985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204985 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -158.127 Base-Backbone interact. energy: -1.111 local terms energy: -200.491147 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -576.258205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258205 (E_RNA) where: Base-Base interactions energy: -374.467 where: short stacking energy: -148.470 Base-Backbone interact. energy: -0.698 local terms energy: -201.092622 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -493.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925008 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.243 local terms energy: -181.945691 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -472.352168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.352168 (E_RNA) where: Base-Base interactions energy: -300.154 where: short stacking energy: -144.611 Base-Backbone interact. energy: 1.816 local terms energy: -174.014084 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -444.414270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.414270 (E_RNA) where: Base-Base interactions energy: -291.736 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.426 local terms energy: -152.252114 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -29.297 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -354.832443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.832443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.832443 (E_RNA) where: Base-Base interactions energy: -207.629 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.891 local terms energy: -146.311904 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -299.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315956 (E_RNA) where: Base-Base interactions energy: -164.196 where: short stacking energy: -75.540 Base-Backbone interact. energy: -0.673 local terms energy: -134.446484 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -9.109 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -287.435863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.435863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435863 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.808 local terms energy: -124.773585 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -12.278 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: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -170.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.755836 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -40.731 Base-Backbone interact. energy: -0.861 local terms energy: -105.012931 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -7.632 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: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -159.554012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.554012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.554012 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.500 local terms energy: -108.935317 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: 3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -615.965773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.965773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.965773 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -158.757 Base-Backbone interact. energy: -4.279 local terms energy: -194.321168 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.847 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -518.948510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948510 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.248 local terms energy: -178.320674 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -574.506610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506610 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.482 local terms energy: -199.028082 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -481.698495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.698495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698495 (E_RNA) where: Base-Base interactions energy: -308.189 where: short stacking energy: -134.760 Base-Backbone interact. energy: 0.274 local terms energy: -173.783951 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -469.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.731119 (E_RNA) where: Base-Base interactions energy: -299.956 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.330 local terms energy: -168.444717 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -330.798751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.798751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.798751 (E_RNA) where: Base-Base interactions energy: -193.335 where: short stacking energy: -103.770 Base-Backbone interact. energy: 1.652 local terms energy: -139.116060 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -305.886796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.886796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.886796 (E_RNA) where: Base-Base interactions energy: -165.856 where: short stacking energy: -90.728 Base-Backbone interact. energy: -1.355 local terms energy: -138.675872 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -12.106 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -286.576308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.576308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.576308 (E_RNA) where: Base-Base interactions energy: -148.060 where: short stacking energy: -78.273 Base-Backbone interact. energy: -1.645 local terms energy: -136.871310 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -17.536 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -179.026112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.026112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.026112 (E_RNA) where: Base-Base interactions energy: -70.479 where: short stacking energy: -51.982 Base-Backbone interact. energy: -0.509 local terms energy: -108.038260 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -25.245 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -152.085407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.085407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.085407 (E_RNA) where: Base-Base interactions energy: -52.904 where: short stacking energy: -45.109 Base-Backbone interact. energy: 0.269 local terms energy: -99.450565 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -595.794089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794089 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -158.471 Base-Backbone interact. energy: -1.100 local terms energy: -185.740706 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.041 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -528.750384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.750384 (E_RNA) where: Base-Base interactions energy: -334.471 where: short stacking energy: -141.242 Base-Backbone interact. energy: -1.017 local terms energy: -193.262787 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -28.911 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -551.714794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714794 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -149.066 Base-Backbone interact. energy: 0.104 local terms energy: -182.104303 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -520.756308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756308 (E_RNA) where: Base-Base interactions energy: -347.385 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.334 local terms energy: -173.037675 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -438.608219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.608219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.608219 (E_RNA) where: Base-Base interactions energy: -282.727 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.219 local terms energy: -155.661432 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -327.157822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.157822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.157822 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.882 local terms energy: -135.844225 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -299.447140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.447140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.447140 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -74.542 Base-Backbone interact. energy: 0.261 local terms energy: -142.083997 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -16.409 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -286.289787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.289787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.289787 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.290 local terms energy: -132.352996 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -19.596 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -178.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.772116 (E_RNA) where: Base-Base interactions energy: -56.843 where: short stacking energy: -50.971 Base-Backbone interact. energy: 2.253 local terms energy: -124.182466 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -4.881 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -158.253015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.253015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.253015 (E_RNA) where: Base-Base interactions energy: -54.651 where: short stacking energy: -36.649 Base-Backbone interact. energy: -0.653 local terms energy: -102.948907 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: 4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.291027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.291027 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -144.422 Base-Backbone interact. energy: -1.095 local terms energy: -179.582460 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -573.450489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450489 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.956 local terms energy: -193.515346 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -517.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876271 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.248 local terms energy: -188.619122 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -507.616713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.616713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616713 (E_RNA) where: Base-Base interactions energy: -332.479 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.090 local terms energy: -175.047561 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -432.999337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.999337 (E_RNA) where: Base-Base interactions energy: -270.431 where: short stacking energy: -121.175 Base-Backbone interact. energy: -1.298 local terms energy: -161.269952 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.426 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: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -340.861231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861231 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -83.753 Base-Backbone interact. energy: -1.555 local terms energy: -132.657499 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -323.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.009860 (E_RNA) where: Base-Base interactions energy: -197.968 where: short stacking energy: -93.891 Base-Backbone interact. energy: 0.179 local terms energy: -125.221497 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -277.545388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.545388 (E_RNA) where: Base-Base interactions energy: -137.916 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.165 local terms energy: -139.464902 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -159.405068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.405068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.405068 (E_RNA) where: Base-Base interactions energy: -60.645 where: short stacking energy: -49.428 Base-Backbone interact. energy: 5.358 local terms energy: -104.117934 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -149.786516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.786516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.786516 (E_RNA) where: Base-Base interactions energy: -39.538 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.418 local terms energy: -109.830746 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -26.245 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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -586.611562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611562 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -148.402 Base-Backbone interact. energy: -2.492 local terms energy: -186.099936 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -568.184221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184221 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -152.995 Base-Backbone interact. energy: 1.603 local terms energy: -188.134158 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.172 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: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -548.343472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.343472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343472 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.453 local terms energy: -177.535236 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -45.257 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: 158 Temperature: 1.050000 Total energy: -490.675731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.675731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675731 (E_RNA) where: Base-Base interactions energy: -323.839 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.181 local terms energy: -166.655875 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -434.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261799 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.130 local terms energy: -163.162238 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -343.039283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.039283 (E_RNA) where: Base-Base interactions energy: -213.478 where: short stacking energy: -93.640 Base-Backbone interact. energy: -0.816 local terms energy: -128.745429 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -311.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977618 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -84.835 Base-Backbone interact. energy: -1.813 local terms energy: -140.219229 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -16.692 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -286.738703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.738703 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.913 local terms energy: -131.268943 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.988 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -170.489709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.489709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.489709 (E_RNA) where: Base-Base interactions energy: -64.948 where: short stacking energy: -43.149 Base-Backbone interact. energy: -1.328 local terms energy: -104.213889 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -148.784740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.784740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.784740 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -42.066 Base-Backbone interact. energy: 1.004 local terms energy: -97.717809 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -593.330504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.330504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330504 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -162.578 Base-Backbone interact. energy: -1.052 local terms energy: -182.903963 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -48.158 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: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -566.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730770 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.389 local terms energy: -191.921589 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.547 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -520.254284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.254284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254284 (E_RNA) where: Base-Base interactions energy: -341.593 where: short stacking energy: -143.077 Base-Backbone interact. energy: 0.195 local terms energy: -178.856570 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -493.091123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.091123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.091123 (E_RNA) where: Base-Base interactions energy: -327.253 where: short stacking energy: -135.954 Base-Backbone interact. energy: -1.422 local terms energy: -164.415756 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.545 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -449.088446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.088446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.088446 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -121.149 Base-Backbone interact. energy: 0.778 local terms energy: -164.140723 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -34.388 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: 159 Temperature: 1.150000 Total energy: -307.710209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710209 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -60.181 Base-Backbone interact. energy: 0.839 local terms energy: -145.227373 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -348.133707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.133707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.133707 (E_RNA) where: Base-Base interactions energy: -211.436 where: short stacking energy: -83.423 Base-Backbone interact. energy: -0.483 local terms energy: -136.215285 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -282.223233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223233 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -75.959 Base-Backbone interact. energy: 0.567 local terms energy: -133.702707 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -13.978 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -173.354072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.354072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.354072 (E_RNA) where: Base-Base interactions energy: -75.464 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.221 local terms energy: -97.669866 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -1.021 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -145.236792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236792 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -44.239 Base-Backbone interact. energy: -1.923 local terms energy: -91.224824 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: 8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -572.073478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073478 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.335 local terms energy: -198.670056 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -568.818986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.818986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818986 (E_RNA) where: Base-Base interactions energy: -382.225 where: short stacking energy: -144.001 Base-Backbone interact. energy: 0.870 local terms energy: -187.463786 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -43.017 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -529.533118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.533118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.533118 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.154 local terms energy: -177.958665 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -490.697169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.697169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.697169 (E_RNA) where: Base-Base interactions energy: -317.496 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.067 local terms energy: -173.134323 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.163 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -469.171049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.171049 (E_RNA) where: Base-Base interactions energy: -297.328 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.384 local terms energy: -171.458896 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -308.247658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.247658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.247658 (E_RNA) where: Base-Base interactions energy: -181.715 where: short stacking energy: -90.448 Base-Backbone interact. energy: -1.269 local terms energy: -125.263597 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -338.409090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.409090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409090 (E_RNA) where: Base-Base interactions energy: -204.205 where: short stacking energy: -99.650 Base-Backbone interact. energy: -1.097 local terms energy: -133.106746 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -277.661371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.661371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.661371 (E_RNA) where: Base-Base interactions energy: -161.856 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.965 local terms energy: -114.839984 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: 2.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -168.193857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.193857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.193857 (E_RNA) where: Base-Base interactions energy: -61.864 where: short stacking energy: -48.325 Base-Backbone interact. energy: -0.519 local terms energy: -105.811558 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 1.169 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -158.132712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.132712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.132712 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -35.899 Base-Backbone interact. energy: -1.298 local terms energy: -106.186711 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: 6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -573.996388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996388 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.551 local terms energy: -180.257124 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -573.909786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909786 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.841 local terms energy: -183.283888 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -510.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006749 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.540 local terms energy: -162.775276 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -35.450 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -502.771953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.771953 (E_RNA) where: Base-Base interactions energy: -334.592 where: short stacking energy: -143.014 Base-Backbone interact. energy: 0.337 local terms energy: -168.516612 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.215 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -469.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644146 (E_RNA) where: Base-Base interactions energy: -311.453 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.563 local terms energy: -157.628554 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -322.349747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.349747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.349747 (E_RNA) where: Base-Base interactions energy: -182.943 where: short stacking energy: -82.844 Base-Backbone interact. energy: -0.726 local terms energy: -138.680407 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -14.282 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -290.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.575890 (E_RNA) where: Base-Base interactions energy: -148.511 where: short stacking energy: -69.717 Base-Backbone interact. energy: -0.031 local terms energy: -142.034063 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -288.320072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.320072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.320072 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -67.535 Base-Backbone interact. energy: -2.013 local terms energy: -138.575699 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -15.181 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: 161 Temperature: 1.300000 Total energy: -159.660396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.660396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.660396 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -42.505 Base-Backbone interact. energy: -0.350 local terms energy: -106.699236 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: 6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -154.313461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.313461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.313461 (E_RNA) where: Base-Base interactions energy: -28.160 where: short stacking energy: -23.658 Base-Backbone interact. energy: -1.538 local terms energy: -124.615196 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: 3.826 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -582.931974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931974 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -144.531 Base-Backbone interact. energy: -1.589 local terms energy: -183.154649 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -572.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089119 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.557 local terms energy: -186.269462 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -543.402605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.402605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402605 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.713 local terms energy: -185.843970 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -496.989619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989619 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -140.876 Base-Backbone interact. energy: -2.757 local terms energy: -164.759546 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -501.418453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418453 (E_RNA) where: Base-Base interactions energy: -333.812 where: short stacking energy: -130.232 Base-Backbone interact. energy: -1.123 local terms energy: -166.483805 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -344.468811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.468811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.468811 (E_RNA) where: Base-Base interactions energy: -199.142 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.792 local terms energy: -144.534696 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -11.822 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -313.703851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.703851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.703851 (E_RNA) where: Base-Base interactions energy: -170.996 where: short stacking energy: -81.630 Base-Backbone interact. energy: 0.149 local terms energy: -142.856472 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -20.221 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -280.783980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.783980 (E_RNA) where: Base-Base interactions energy: -152.172 where: short stacking energy: -72.572 Base-Backbone interact. energy: -0.685 local terms energy: -127.926234 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -181.315297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.315297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.315297 (E_RNA) where: Base-Base interactions energy: -72.609 where: short stacking energy: -48.713 Base-Backbone interact. energy: 0.203 local terms energy: -108.909564 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -1.832 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -142.610892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.610892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.610892 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -46.128 Base-Backbone interact. energy: 1.811 local terms energy: -97.972842 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -21.505 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -589.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807175 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -159.067 Base-Backbone interact. energy: -4.170 local terms energy: -186.288018 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -558.909693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909693 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.459 local terms energy: -185.404132 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -42.266 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: 163 Temperature: 1.000000 Total energy: -537.280809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280809 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -134.990 Base-Backbone interact. energy: -1.203 local terms energy: -169.156172 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -496.789297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.789297 (E_RNA) where: Base-Base interactions energy: -322.670 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.727 local terms energy: -173.391616 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -39.916 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -481.855621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855621 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.181 local terms energy: -160.653708 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -310.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.529886 (E_RNA) where: Base-Base interactions energy: -164.814 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.780 local terms energy: -144.936113 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -319.796418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.796418 (E_RNA) where: Base-Base interactions energy: -178.831 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.236 local terms energy: -140.729384 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -14.582 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -288.782626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.782626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.782626 (E_RNA) where: Base-Base interactions energy: -152.739 where: short stacking energy: -65.519 Base-Backbone interact. energy: -0.086 local terms energy: -135.957764 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -11.221 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -154.927780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.927780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.927780 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.970 local terms energy: -119.000090 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -155.160417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.160417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.160417 (E_RNA) where: Base-Base interactions energy: -44.222 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.332 local terms energy: -110.606055 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -0.115 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -573.121356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121356 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.660 local terms energy: -193.095199 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -561.593593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593593 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -148.415 Base-Backbone interact. energy: -1.318 local terms energy: -181.362587 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -516.541519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541519 (E_RNA) where: Base-Base interactions energy: -324.889 where: short stacking energy: -141.946 Base-Backbone interact. energy: -1.979 local terms energy: -189.673417 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -518.147658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147658 (E_RNA) where: Base-Base interactions energy: -341.989 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.469 local terms energy: -175.689625 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -477.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064396 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -135.173 Base-Backbone interact. energy: -1.136 local terms energy: -161.937148 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -327.884668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.884668 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.983 local terms energy: -151.730058 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -361.083152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.083152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.083152 (E_RNA) where: Base-Base interactions energy: -205.254 where: short stacking energy: -92.301 Base-Backbone interact. energy: 0.743 local terms energy: -156.572156 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -293.220562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.220562 (E_RNA) where: Base-Base interactions energy: -169.805 where: short stacking energy: -77.774 Base-Backbone interact. energy: 0.406 local terms energy: -123.821277 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -11.247 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -163.294391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.294391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294391 (E_RNA) where: Base-Base interactions energy: -67.228 where: short stacking energy: -36.477 Base-Backbone interact. energy: -0.244 local terms energy: -95.822733 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -19.299 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -155.339460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.339460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.339460 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -35.022 Base-Backbone interact. energy: 1.902 local terms energy: -107.964387 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: 8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -585.924963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.924963 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -145.884 Base-Backbone interact. energy: 1.649 local terms energy: -199.104757 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -568.731895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731895 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -146.294 Base-Backbone interact. energy: -1.923 local terms energy: -173.808448 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -517.023573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.023573 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -134.681 Base-Backbone interact. energy: 1.369 local terms energy: -170.957443 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -22.012 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -491.302627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302627 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.048 local terms energy: -170.323224 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -458.312889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.312889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.312889 (E_RNA) where: Base-Base interactions energy: -283.344 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.787 local terms energy: -174.181471 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -27.293 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -400.860261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.860261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860261 (E_RNA) where: Base-Base interactions energy: -249.146 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.666 local terms energy: -151.047527 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -332.066658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.066658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.066658 (E_RNA) where: Base-Base interactions energy: -174.441 where: short stacking energy: -78.655 Base-Backbone interact. energy: -1.262 local terms energy: -156.362810 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -20.426 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -286.836959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.836959 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.299 local terms energy: -120.747516 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -163.600554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.600554 (E_RNA) where: Base-Base interactions energy: -52.165 where: short stacking energy: -45.074 Base-Backbone interact. energy: 0.277 local terms energy: -111.711990 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -164.453187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.453187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.453187 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -47.809 Base-Backbone interact. energy: 0.144 local terms energy: -114.483360 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -583.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437825 (E_RNA) where: Base-Base interactions energy: -394.720 where: short stacking energy: -145.967 Base-Backbone interact. energy: -1.177 local terms energy: -187.541175 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -27.107 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -561.763682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763682 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.404 local terms energy: -184.656717 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -42.812 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: 166 Temperature: 1.000000 Total energy: -506.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.288586 (E_RNA) where: Base-Base interactions energy: -335.981 where: short stacking energy: -132.024 Base-Backbone interact. energy: 1.952 local terms energy: -172.259325 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -483.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.235357 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -130.693 Base-Backbone interact. energy: -0.230 local terms energy: -171.681012 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -449.049633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.049633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.049633 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.819 local terms energy: -171.603908 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -413.785372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785372 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.468 local terms energy: -152.667340 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -36.073 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -304.019170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.019170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.019170 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.171 local terms energy: -140.406448 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -15.956 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -293.426345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.426345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.426345 (E_RNA) where: Base-Base interactions energy: -174.241 where: short stacking energy: -79.537 Base-Backbone interact. energy: 0.509 local terms energy: -119.694193 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -13.061 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -167.390740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.390740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.390740 (E_RNA) where: Base-Base interactions energy: -48.363 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.787 local terms energy: -118.241329 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -163.369532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.369532 (E_RNA) where: Base-Base interactions energy: -68.786 where: short stacking energy: -52.771 Base-Backbone interact. energy: 0.234 local terms energy: -94.816974 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -593.880893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880893 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.770 local terms energy: -195.112411 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -568.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866516 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.512 local terms energy: -183.585740 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.260 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: 167 Temperature: 1.000000 Total energy: -496.068407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.068407 (E_RNA) where: Base-Base interactions energy: -327.988 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.395 local terms energy: -166.685487 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -498.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371586 (E_RNA) where: Base-Base interactions energy: -321.624 where: short stacking energy: -121.504 Base-Backbone interact. energy: -2.778 local terms energy: -173.969392 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -471.635961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635961 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -127.383 Base-Backbone interact. energy: -1.292 local terms energy: -159.339260 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.896 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -417.407420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.407420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.407420 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -104.411 Base-Backbone interact. energy: -2.023 local terms energy: -152.635201 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -286.907041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.907041 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.513 local terms energy: -125.969274 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -12.151 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -342.979705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.979705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.979705 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -85.007 Base-Backbone interact. energy: 0.859 local terms energy: -148.645013 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -172.152205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.152205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.152205 (E_RNA) where: Base-Base interactions energy: -59.379 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.761 local terms energy: -112.012403 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: 3.522 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -155.254651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.254651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.254651 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -40.680 Base-Backbone interact. energy: -2.881 local terms energy: -97.650923 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: 11.985 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -591.809101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809101 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -150.356 Base-Backbone interact. energy: -1.741 local terms energy: -185.874973 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -567.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.090138 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -163.937 Base-Backbone interact. energy: -1.261 local terms energy: -177.160398 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -538.129197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129197 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -137.368 Base-Backbone interact. energy: -2.540 local terms energy: -180.839160 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -477.002033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.002033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.002033 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -120.979 Base-Backbone interact. energy: 1.200 local terms energy: -163.531642 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -489.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.595205 (E_RNA) where: Base-Base interactions energy: -313.317 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.305 local terms energy: -175.972801 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -442.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.584065 (E_RNA) where: Base-Base interactions energy: -276.423 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.203 local terms energy: -165.958220 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -33.306 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -336.746811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.746811 (E_RNA) where: Base-Base interactions energy: -204.572 where: short stacking energy: -96.744 Base-Backbone interact. energy: -1.072 local terms energy: -131.103445 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -290.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.375644 (E_RNA) where: Base-Base interactions energy: -164.018 where: short stacking energy: -73.608 Base-Backbone interact. energy: 0.071 local terms energy: -126.429193 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -180.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.714478 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -40.683 Base-Backbone interact. energy: -1.718 local terms energy: -97.705704 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -146.045778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.045778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.045778 (E_RNA) where: Base-Base interactions energy: -52.398 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.546 local terms energy: -93.101312 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: 7.144 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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -585.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154220 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -152.586 Base-Backbone interact. energy: -3.101 local terms energy: -188.272741 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -48.604 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -536.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215609 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.816 local terms energy: -181.353064 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -41.520 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -555.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033433 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -147.979 Base-Backbone interact. energy: 0.064 local terms energy: -183.951197 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.779 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -494.205971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.205971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.205971 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.791 local terms energy: -166.865402 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -461.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605364 (E_RNA) where: Base-Base interactions energy: -295.251 where: short stacking energy: -119.128 Base-Backbone interact. energy: 0.268 local terms energy: -166.622211 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -35.187 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -425.981540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.981540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.981540 (E_RNA) where: Base-Base interactions energy: -267.283 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.415 local terms energy: -158.283042 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -364.259984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.259984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259984 (E_RNA) where: Base-Base interactions energy: -220.331 where: short stacking energy: -103.098 Base-Backbone interact. energy: -0.845 local terms energy: -143.083183 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -18.010 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -306.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.741941 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -92.117 Base-Backbone interact. energy: -0.216 local terms energy: -134.125494 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.809 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -213.572680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.572680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.572680 (E_RNA) where: Base-Base interactions energy: -101.469 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.243 local terms energy: -111.861468 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -10.394 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -172.771044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.771044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.771044 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -52.859 Base-Backbone interact. energy: -0.662 local terms energy: -106.359033 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -586.412725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412725 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -144.202 Base-Backbone interact. energy: -2.097 local terms energy: -184.045832 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -532.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136868 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.638 local terms energy: -183.006287 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -48.633 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: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -547.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791844 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -142.758 Base-Backbone interact. energy: -1.235 local terms energy: -186.269765 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -28.579 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -477.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127727 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -127.465 Base-Backbone interact. energy: 1.157 local terms energy: -156.438997 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -448.410248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.410248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.410248 (E_RNA) where: Base-Base interactions energy: -283.084 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.553 local terms energy: -164.773727 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -38.411 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -440.908857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.908857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908857 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.595 local terms energy: -163.661835 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -396.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.396366 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.297 local terms energy: -144.820305 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -32.585 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: 170 Temperature: 1.250000 Total energy: -273.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.009944 (E_RNA) where: Base-Base interactions energy: -142.020 where: short stacking energy: -71.675 Base-Backbone interact. energy: 0.282 local terms energy: -131.272329 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -170.375249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.375249 (E_RNA) where: Base-Base interactions energy: -64.955 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.470 local terms energy: -104.950325 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: 6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -189.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.961714 (E_RNA) where: Base-Base interactions energy: -89.733 where: short stacking energy: -46.948 Base-Backbone interact. energy: 0.781 local terms energy: -101.009645 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: 3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -591.210257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.210257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210257 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -151.981 Base-Backbone interact. energy: -1.853 local terms energy: -188.020649 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -570.454922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454922 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.470 local terms energy: -184.685695 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -547.786177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786177 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -152.519 Base-Backbone interact. energy: 0.133 local terms energy: -183.596991 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -480.509437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509437 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.496 local terms energy: -154.858979 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -439.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.396312 (E_RNA) where: Base-Base interactions energy: -275.844 where: short stacking energy: -124.771 Base-Backbone interact. energy: 0.257 local terms energy: -163.809431 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -35.809 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -441.543501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.543501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.543501 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -120.586 Base-Backbone interact. energy: 0.485 local terms energy: -148.313060 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -392.969820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.969820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969820 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.746 local terms energy: -139.707722 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -23.487 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -222.333492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.333492 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -61.140 Base-Backbone interact. energy: -1.668 local terms energy: -101.817996 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -180.943726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.943726 (E_RNA) where: Base-Base interactions energy: -58.371 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.335 local terms energy: -122.237406 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.245 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -150.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.421447 (E_RNA) where: Base-Base interactions energy: -31.554 where: short stacking energy: -31.018 Base-Backbone interact. energy: 3.047 local terms energy: -121.914337 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: 1.922 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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -593.680752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.680752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680752 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.556 local terms energy: -180.014801 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -50.290 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: 172 Temperature: 0.950000 Total energy: -574.193680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193680 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.684 local terms energy: -184.848035 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -554.251854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.251854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.251854 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.832 local terms energy: -194.634226 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -475.975116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.975116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975116 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.026 local terms energy: -164.047045 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -443.997596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.997596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.997596 (E_RNA) where: Base-Base interactions energy: -285.836 where: short stacking energy: -110.957 Base-Backbone interact. energy: 0.308 local terms energy: -158.469582 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -433.041666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.041666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.041666 (E_RNA) where: Base-Base interactions energy: -296.885 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.912 local terms energy: -135.244178 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -384.722719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.722719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.722719 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -106.930 Base-Backbone interact. energy: -0.018 local terms energy: -147.597017 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -26.939 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -223.845433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.845433 (E_RNA) where: Base-Base interactions energy: -97.920 where: short stacking energy: -58.504 Base-Backbone interact. energy: 0.207 local terms energy: -126.131933 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -169.425568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.425568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.425568 (E_RNA) where: Base-Base interactions energy: -71.534 where: short stacking energy: -54.525 Base-Backbone interact. energy: 2.355 local terms energy: -100.246666 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -166.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.059208 (E_RNA) where: Base-Base interactions energy: -63.089 where: short stacking energy: -56.251 Base-Backbone interact. energy: -0.310 local terms energy: -102.660805 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -590.862886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862886 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -156.626 Base-Backbone interact. energy: -1.685 local terms energy: -180.769821 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -568.620524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.620524 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -152.593 Base-Backbone interact. energy: 0.038 local terms energy: -190.411578 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -537.454024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454024 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -138.301 Base-Backbone interact. energy: -1.607 local terms energy: -174.171933 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -455.744895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.744895 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -126.914 Base-Backbone interact. energy: 0.679 local terms energy: -155.461937 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -457.576463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.576463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576463 (E_RNA) where: Base-Base interactions energy: -289.860 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.087 local terms energy: -167.629179 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -460.098277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098277 (E_RNA) where: Base-Base interactions energy: -309.067 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.900 local terms energy: -150.131883 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.726 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: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -419.711237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.711237 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -101.478 Base-Backbone interact. energy: 0.424 local terms energy: -142.407064 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -291.228089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.228089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.228089 (E_RNA) where: Base-Base interactions energy: -162.094 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.713 local terms energy: -128.421198 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -191.110234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.110234 (E_RNA) where: Base-Base interactions energy: -100.304 where: short stacking energy: -56.305 Base-Backbone interact. energy: 0.594 local terms energy: -91.399975 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -15.683 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -159.983807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.983807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.983807 (E_RNA) where: Base-Base interactions energy: -49.563 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.677 local terms energy: -109.744130 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.136 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -600.145050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145050 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.445 local terms energy: -190.948813 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -559.489264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489264 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -150.758 Base-Backbone interact. energy: -1.203 local terms energy: -180.232392 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -541.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.000447 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -140.395 Base-Backbone interact. energy: -1.153 local terms energy: -188.515143 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -31.426 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -465.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426876 (E_RNA) where: Base-Base interactions energy: -294.900 where: short stacking energy: -124.046 Base-Backbone interact. energy: -1.037 local terms energy: -169.489380 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -478.181333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181333 (E_RNA) where: Base-Base interactions energy: -314.694 where: short stacking energy: -133.855 Base-Backbone interact. energy: -2.101 local terms energy: -161.386555 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -432.913288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.913288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.913288 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -108.980 Base-Backbone interact. energy: -0.165 local terms energy: -162.787152 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -395.784618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784618 (E_RNA) where: Base-Base interactions energy: -246.403 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.259 local terms energy: -149.123176 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -313.075919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075919 (E_RNA) where: Base-Base interactions energy: -183.210 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.239 local terms energy: -129.626895 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -192.304054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.304054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.304054 (E_RNA) where: Base-Base interactions energy: -84.652 where: short stacking energy: -47.051 Base-Backbone interact. energy: 1.900 local terms energy: -109.552166 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -12.651 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -149.091944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.091944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.091944 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -44.301 Base-Backbone interact. energy: 1.067 local terms energy: -105.716269 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -595.942089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942089 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -153.665 Base-Backbone interact. energy: -1.501 local terms energy: -193.320169 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -552.315014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315014 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -162.297 Base-Backbone interact. energy: -1.484 local terms energy: -180.244508 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -532.132059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132059 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -147.022 Base-Backbone interact. energy: -2.100 local terms energy: -171.294441 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -503.718636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.718636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718636 (E_RNA) where: Base-Base interactions energy: -330.650 where: short stacking energy: -133.661 Base-Backbone interact. energy: -1.162 local terms energy: -171.906755 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -444.684624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.684624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.684624 (E_RNA) where: Base-Base interactions energy: -285.054 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.897 local terms energy: -158.733621 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -28.939 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: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -408.017009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.017009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.017009 (E_RNA) where: Base-Base interactions energy: -247.932 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.080 local terms energy: -160.005323 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -396.666251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.666251 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -105.073 Base-Backbone interact. energy: 1.068 local terms energy: -159.396910 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -285.282907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.282907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.282907 (E_RNA) where: Base-Base interactions energy: -166.843 where: short stacking energy: -67.586 Base-Backbone interact. energy: -1.128 local terms energy: -117.312290 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -164.089877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.089877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.089877 (E_RNA) where: Base-Base interactions energy: -51.055 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.715 local terms energy: -112.320523 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -157.079674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.079674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.079674 (E_RNA) where: Base-Base interactions energy: -43.917 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.538 local terms energy: -112.624557 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: 5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -591.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312835 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -143.117 Base-Backbone interact. energy: -1.832 local terms energy: -192.196984 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.854 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -555.913263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.913263 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.573 local terms energy: -176.962997 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -514.995254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.995254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.995254 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.310 local terms energy: -163.329049 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -519.142113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.142113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142113 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -136.836 Base-Backbone interact. energy: -1.055 local terms energy: -171.876952 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -36.665 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -462.921561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921561 (E_RNA) where: Base-Base interactions energy: -306.945 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.223 local terms energy: -155.754011 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -433.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.806618 (E_RNA) where: Base-Base interactions energy: -283.282 where: short stacking energy: -124.738 Base-Backbone interact. energy: -1.002 local terms energy: -149.523155 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -35.576 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -416.149632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.149632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.149632 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -106.215 Base-Backbone interact. energy: 3.691 local terms energy: -152.059214 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -302.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.488169 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -83.101 Base-Backbone interact. energy: 2.014 local terms energy: -114.628173 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -12.978 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -158.316122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.316122 (E_RNA) where: Base-Base interactions energy: -52.471 where: short stacking energy: -49.119 Base-Backbone interact. energy: 1.210 local terms energy: -107.054530 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -154.440923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.440923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.440923 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -48.556 Base-Backbone interact. energy: 1.818 local terms energy: -93.133188 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -610.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302840 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -153.028 Base-Backbone interact. energy: -1.098 local terms energy: -187.493393 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -574.853829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.853829 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.565 local terms energy: -193.786359 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -49.166 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -538.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.215647 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -142.921 Base-Backbone interact. energy: -0.157 local terms energy: -180.388779 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -493.496079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496079 (E_RNA) where: Base-Base interactions energy: -328.377 where: short stacking energy: -127.410 Base-Backbone interact. energy: 1.471 local terms energy: -166.589845 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -457.520476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.520476 (E_RNA) where: Base-Base interactions energy: -299.034 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.314 local terms energy: -158.172873 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -408.214741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.214741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.214741 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -112.685 Base-Backbone interact. energy: 0.730 local terms energy: -146.361554 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.621 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -422.558745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.558745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.558745 (E_RNA) where: Base-Base interactions energy: -278.864 where: short stacking energy: -112.396 Base-Backbone interact. energy: -1.225 local terms energy: -142.469669 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -283.232199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232199 (E_RNA) where: Base-Base interactions energy: -155.528 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.261 local terms energy: -127.443477 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -169.731910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.731910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.731910 (E_RNA) where: Base-Base interactions energy: -61.608 where: short stacking energy: -54.015 Base-Backbone interact. energy: 2.302 local terms energy: -110.426185 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.821 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -147.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.797021 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -31.744 Base-Backbone interact. energy: 1.162 local terms energy: -83.653221 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 11.735 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: 178 Temperature: 0.900000 Total energy: -593.066536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066536 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -155.848 Base-Backbone interact. energy: -2.252 local terms energy: -196.744265 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -56.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -564.468030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.468030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468030 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.539 local terms energy: -190.034360 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -553.521802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521802 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.234 local terms energy: -196.139587 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.100 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -485.636338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636338 (E_RNA) where: Base-Base interactions energy: -309.336 where: short stacking energy: -131.328 Base-Backbone interact. energy: 1.597 local terms energy: -177.897380 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -459.568988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.568988 (E_RNA) where: Base-Base interactions energy: -293.925 where: short stacking energy: -121.010 Base-Backbone interact. energy: 0.026 local terms energy: -165.670520 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -416.539209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.539209 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -112.199 Base-Backbone interact. energy: 0.463 local terms energy: -156.118750 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -409.949085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.949085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.949085 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -115.837 Base-Backbone interact. energy: -1.167 local terms energy: -148.016919 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.931 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -287.894669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.894669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.894669 (E_RNA) where: Base-Base interactions energy: -168.781 where: short stacking energy: -78.630 Base-Backbone interact. energy: 0.377 local terms energy: -119.491167 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -160.572727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.572727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.572727 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.675 local terms energy: -110.365916 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: 0.452 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: 178 Temperature: 1.350000 Total energy: -153.974608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.974608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.974608 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.842 local terms energy: -99.202128 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: 3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -597.851807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851807 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -163.087 Base-Backbone interact. energy: -1.336 local terms energy: -190.459882 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -53.495 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: 179 Temperature: 0.950000 Total energy: -558.094433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094433 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.328 local terms energy: -197.812849 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -557.090852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.090852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090852 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.429 local terms energy: -182.583745 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -496.375165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.375165 (E_RNA) where: Base-Base interactions energy: -318.006 where: short stacking energy: -141.458 Base-Backbone interact. energy: -1.189 local terms energy: -177.179669 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -42.984 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -455.558076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.558076 (E_RNA) where: Base-Base interactions energy: -287.311 where: short stacking energy: -104.689 Base-Backbone interact. energy: -1.159 local terms energy: -167.087729 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -29.633 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -452.155054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.155054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155054 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -115.318 Base-Backbone interact. energy: -1.362 local terms energy: -154.670570 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -29.262 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -412.685197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.685197 (E_RNA) where: Base-Base interactions energy: -270.340 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.828 local terms energy: -141.517113 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -305.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.149639 (E_RNA) where: Base-Base interactions energy: -189.697 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.258 local terms energy: -115.195015 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -181.504072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.504072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.504072 (E_RNA) where: Base-Base interactions energy: -53.891 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.867 local terms energy: -126.746052 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -19.063 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -168.539738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.539738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.539738 (E_RNA) where: Base-Base interactions energy: -59.739 where: short stacking energy: -54.328 Base-Backbone interact. energy: -0.282 local terms energy: -108.518349 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -587.250734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.250734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.250734 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -144.223 Base-Backbone interact. energy: -1.166 local terms energy: -183.755137 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -567.720266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720266 (E_RNA) where: Base-Base interactions energy: -378.857 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.707 local terms energy: -188.155670 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -47.077 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: 180 Temperature: 1.000000 Total energy: -565.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253759 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.986 local terms energy: -189.310476 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -43.195 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -503.035471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.035471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.035471 (E_RNA) where: Base-Base interactions energy: -326.790 where: short stacking energy: -138.789 Base-Backbone interact. energy: -1.267 local terms energy: -174.978590 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -482.758606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.758606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.758606 (E_RNA) where: Base-Base interactions energy: -326.515 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.267 local terms energy: -155.976481 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -36.809 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -425.322152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.322152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.322152 (E_RNA) where: Base-Base interactions energy: -261.880 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.449 local terms energy: -162.992531 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -32.336 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -446.550170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.550170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.550170 (E_RNA) where: Base-Base interactions energy: -288.540 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.369 local terms energy: -157.641019 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -302.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920820 (E_RNA) where: Base-Base interactions energy: -176.707 where: short stacking energy: -72.846 Base-Backbone interact. energy: 2.339 local terms energy: -128.552455 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.011 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -175.130232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.130232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.130232 (E_RNA) where: Base-Base interactions energy: -67.281 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.241 local terms energy: -107.608801 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: 0.361 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -166.942756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.942756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.942756 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.460 local terms energy: -102.573431 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -584.723554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723554 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.408 local terms energy: -195.112986 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -567.102271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.102271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102271 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -149.889 Base-Backbone interact. energy: 3.244 local terms energy: -199.895527 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -542.992287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.992287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.992287 (E_RNA) where: Base-Base interactions energy: -364.563 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.137 local terms energy: -178.292630 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.558 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -501.171499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171499 (E_RNA) where: Base-Base interactions energy: -336.518 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.673 local terms energy: -163.980092 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -41.395 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -480.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203487 (E_RNA) where: Base-Base interactions energy: -319.589 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.943 local terms energy: -159.671644 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -425.864236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.864236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.864236 (E_RNA) where: Base-Base interactions energy: -276.726 where: short stacking energy: -112.527 Base-Backbone interact. energy: 0.183 local terms energy: -149.320929 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -389.032643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.032643 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -97.276 Base-Backbone interact. energy: 0.028 local terms energy: -136.336225 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -15.939 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: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -286.314678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.314678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.314678 (E_RNA) where: Base-Base interactions energy: -154.767 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.338 local terms energy: -131.210340 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -251.829543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.829543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829543 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.102 local terms energy: -121.541598 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -10.029 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -145.781966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.781966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.781966 (E_RNA) where: Base-Base interactions energy: -52.833 where: short stacking energy: -41.149 Base-Backbone interact. energy: 3.221 local terms energy: -96.169723 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: 14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -606.312954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312954 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -162.019 Base-Backbone interact. energy: -2.034 local terms energy: -189.204543 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -562.608608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608608 (E_RNA) where: Base-Base interactions energy: -383.571 where: short stacking energy: -148.130 Base-Backbone interact. energy: -1.693 local terms energy: -177.344563 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -38.392 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -546.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.781071 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -142.704 Base-Backbone interact. energy: -0.481 local terms energy: -190.732081 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -514.427218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.427218 (E_RNA) where: Base-Base interactions energy: -344.828 where: short stacking energy: -141.011 Base-Backbone interact. energy: 0.512 local terms energy: -170.110928 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -466.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.693387 (E_RNA) where: Base-Base interactions energy: -295.657 where: short stacking energy: -121.265 Base-Backbone interact. energy: -1.757 local terms energy: -169.279446 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -451.742705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.742705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742705 (E_RNA) where: Base-Base interactions energy: -286.384 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.040 local terms energy: -165.318674 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -409.377692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.377692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.377692 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.084 local terms energy: -140.902626 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -284.577759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.577759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.577759 (E_RNA) where: Base-Base interactions energy: -155.819 where: short stacking energy: -71.421 Base-Backbone interact. energy: -0.316 local terms energy: -128.442698 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -276.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.512599 (E_RNA) where: Base-Base interactions energy: -154.920 where: short stacking energy: -72.639 Base-Backbone interact. energy: -1.175 local terms energy: -120.418027 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -146.077619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.077619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.077619 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.216 local terms energy: -103.931771 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: 6.758 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -583.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.574882 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -153.414 Base-Backbone interact. energy: -2.552 local terms energy: -179.950048 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -565.732379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732379 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -148.213 Base-Backbone interact. energy: -1.349 local terms energy: -201.407366 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -49.752 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -539.442078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.442078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.442078 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -147.115 Base-Backbone interact. energy: 3.268 local terms energy: -177.374419 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -463.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.814164 (E_RNA) where: Base-Base interactions energy: -301.844 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.498 local terms energy: -161.471830 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.791 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -461.860232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.860232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860232 (E_RNA) where: Base-Base interactions energy: -298.142 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.458 local terms energy: -163.259846 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -32.166 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -418.363278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.363278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363278 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.737 local terms energy: -156.971708 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -403.389588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.389588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.389588 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -110.870 Base-Backbone interact. energy: 1.147 local terms energy: -151.998547 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -305.277134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.277134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.277134 (E_RNA) where: Base-Base interactions energy: -178.077 where: short stacking energy: -80.273 Base-Backbone interact. energy: -1.238 local terms energy: -125.961860 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -265.291474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.291474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.291474 (E_RNA) where: Base-Base interactions energy: -146.442 where: short stacking energy: -72.241 Base-Backbone interact. energy: 2.036 local terms energy: -120.885538 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -156.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.070954 (E_RNA) where: Base-Base interactions energy: -48.547 where: short stacking energy: -39.160 Base-Backbone interact. energy: 0.277 local terms energy: -107.801242 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: 1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -586.761845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.761845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761845 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.258 local terms energy: -180.899202 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -563.167935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167935 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -163.059 Base-Backbone interact. energy: -1.704 local terms energy: -192.258916 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -543.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.653991 (E_RNA) where: Base-Base interactions energy: -370.618 where: short stacking energy: -154.758 Base-Backbone interact. energy: 0.903 local terms energy: -173.939587 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -479.596158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.596158 (E_RNA) where: Base-Base interactions energy: -321.536 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.204 local terms energy: -157.856216 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -476.320279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.320279 (E_RNA) where: Base-Base interactions energy: -302.608 where: short stacking energy: -138.909 Base-Backbone interact. energy: -1.302 local terms energy: -172.410246 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -452.200201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.200201 (E_RNA) where: Base-Base interactions energy: -293.731 where: short stacking energy: -115.723 Base-Backbone interact. energy: 0.571 local terms energy: -159.040723 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -420.714743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.714743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.714743 (E_RNA) where: Base-Base interactions energy: -265.657 where: short stacking energy: -111.108 Base-Backbone interact. energy: 0.214 local terms energy: -155.271123 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -332.456263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.456263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.456263 (E_RNA) where: Base-Base interactions energy: -197.624 where: short stacking energy: -72.188 Base-Backbone interact. energy: 0.324 local terms energy: -135.155523 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -271.775382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.775382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.775382 (E_RNA) where: Base-Base interactions energy: -156.552 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.859 local terms energy: -114.364433 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -162.277983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.277983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.277983 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -45.666 Base-Backbone interact. energy: 0.326 local terms energy: -99.807365 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -590.913579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913579 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -145.401 Base-Backbone interact. energy: 0.218 local terms energy: -183.308804 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -43.144 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: 185 Temperature: 0.950000 Total energy: -566.549375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549375 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.297 local terms energy: -191.426161 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -551.276399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276399 (E_RNA) where: Base-Base interactions energy: -373.070 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.146 local terms energy: -178.060148 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -530.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758397 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.174 local terms energy: -176.671392 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -42.598 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: 185 Temperature: 1.100000 Total energy: -418.232415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.232415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.232415 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -117.186 Base-Backbone interact. energy: -1.994 local terms energy: -160.372451 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -442.807619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.807619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807619 (E_RNA) where: Base-Base interactions energy: -290.272 where: short stacking energy: -113.221 Base-Backbone interact. energy: 1.062 local terms energy: -153.597977 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.049 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -440.297282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.297282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.297282 (E_RNA) where: Base-Base interactions energy: -292.253 where: short stacking energy: -114.418 Base-Backbone interact. energy: -0.520 local terms energy: -147.523823 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -306.841573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.841573 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -81.459 Base-Backbone interact. energy: 1.237 local terms energy: -131.868813 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -16.909 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -284.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591314 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -82.160 Base-Backbone interact. energy: 2.111 local terms energy: -131.250198 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -150.487458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.487458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.487458 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.385 local terms energy: -108.585306 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -585.661169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661169 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -147.874 Base-Backbone interact. energy: -1.681 local terms energy: -184.577280 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -576.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548524 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.367 local terms energy: -188.998760 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -547.353638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353638 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.867 local terms energy: -176.953710 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -513.081247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.081247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.081247 (E_RNA) where: Base-Base interactions energy: -338.942 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.352 local terms energy: -173.786619 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -476.721303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.721303 (E_RNA) where: Base-Base interactions energy: -296.846 where: short stacking energy: -136.555 Base-Backbone interact. energy: 0.431 local terms energy: -180.305943 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -389.349444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349444 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -101.953 Base-Backbone interact. energy: -1.058 local terms energy: -139.953076 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.854 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -401.825582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.825582 (E_RNA) where: Base-Base interactions energy: -246.002 where: short stacking energy: -106.060 Base-Backbone interact. energy: -1.891 local terms energy: -153.932530 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -306.717528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.717528 (E_RNA) where: Base-Base interactions energy: -167.756 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.359 local terms energy: -138.602696 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -175.190196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.190196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.190196 (E_RNA) where: Base-Base interactions energy: -60.799 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.942 local terms energy: -113.449328 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -266.344458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.344458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.344458 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -72.583 Base-Backbone interact. energy: -0.746 local terms energy: -108.157839 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -584.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.768304 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -143.190 Base-Backbone interact. energy: -1.015 local terms energy: -182.150775 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -572.124254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124254 (E_RNA) where: Base-Base interactions energy: -386.645 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.535 local terms energy: -184.943801 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -549.641128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641128 (E_RNA) where: Base-Base interactions energy: -360.155 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.217 local terms energy: -189.269163 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -530.530217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.530217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.530217 (E_RNA) where: Base-Base interactions energy: -362.398 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.172 local terms energy: -167.959968 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -466.656175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.656175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656175 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -131.886 Base-Backbone interact. energy: 2.253 local terms energy: -162.739899 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -422.936029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.936029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.936029 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -116.596 Base-Backbone interact. energy: -1.479 local terms energy: -158.474514 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -405.293278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.293278 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.540 local terms energy: -137.259462 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -291.386027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.386027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.386027 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -60.213 Base-Backbone interact. energy: -2.281 local terms energy: -136.393048 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -168.041356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.041356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.041356 (E_RNA) where: Base-Base interactions energy: -59.647 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.482 local terms energy: -107.912234 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -271.234316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234316 (E_RNA) where: Base-Base interactions energy: -148.502 where: short stacking energy: -71.419 Base-Backbone interact. energy: 0.412 local terms energy: -123.143853 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -595.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225172 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.813 local terms energy: -185.355709 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -563.702649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702649 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -159.502 Base-Backbone interact. energy: -1.236 local terms energy: -179.390050 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -536.642473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.642473 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.547 local terms energy: -187.902352 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -534.704216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.704216 (E_RNA) where: Base-Base interactions energy: -346.925 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.157 local terms energy: -187.622742 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -476.455441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.455441 (E_RNA) where: Base-Base interactions energy: -316.189 where: short stacking energy: -128.841 Base-Backbone interact. energy: -0.874 local terms energy: -159.391998 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.561 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -423.352951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.352951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.352951 (E_RNA) where: Base-Base interactions energy: -271.131 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.379 local terms energy: -151.843366 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -392.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406362 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -104.047 Base-Backbone interact. energy: -1.306 local terms energy: -143.236668 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -280.159263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.159263 (E_RNA) where: Base-Base interactions energy: -170.358 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.263 local terms energy: -109.538705 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -276.203888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.203888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.203888 (E_RNA) where: Base-Base interactions energy: -141.300 where: short stacking energy: -69.075 Base-Backbone interact. energy: 0.535 local terms energy: -135.438948 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -15.393 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -161.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860577 (E_RNA) where: Base-Base interactions energy: -59.486 where: short stacking energy: -55.719 Base-Backbone interact. energy: -1.012 local terms energy: -101.362886 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.355545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355545 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.836 local terms energy: -187.709947 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -558.995932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.995932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995932 (E_RNA) where: Base-Base interactions energy: -369.263 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.874 local terms energy: -188.859866 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -50.587 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: 189 Temperature: 1.000000 Total energy: -530.653811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.653811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653811 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.170 local terms energy: -176.778331 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -508.988899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988899 (E_RNA) where: Base-Base interactions energy: -345.611 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.146 local terms energy: -163.232055 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -501.647010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647010 (E_RNA) where: Base-Base interactions energy: -351.675 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.765 local terms energy: -149.206479 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -440.698661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.698661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.698661 (E_RNA) where: Base-Base interactions energy: -277.955 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.403 local terms energy: -161.340911 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -348.446797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.446797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.446797 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.605 local terms energy: -134.684282 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -304.185395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.185395 (E_RNA) where: Base-Base interactions energy: -176.311 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.400 local terms energy: -127.473841 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.291 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -275.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494265 (E_RNA) where: Base-Base interactions energy: -145.950 where: short stacking energy: -77.586 Base-Backbone interact. energy: 0.175 local terms energy: -129.719041 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -168.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.445483 (E_RNA) where: Base-Base interactions energy: -70.606 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.517 local terms energy: -97.322536 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -598.624667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624667 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -157.362 Base-Backbone interact. energy: 0.214 local terms energy: -191.675572 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.367 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -558.714557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.714557 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.723 local terms energy: -193.253946 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -524.613839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613839 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -132.384 Base-Backbone interact. energy: -0.124 local terms energy: -177.521576 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -527.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845139 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -140.745 Base-Backbone interact. energy: 1.834 local terms energy: -180.933606 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.568 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -494.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843799 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -135.556 Base-Backbone interact. energy: -0.557 local terms energy: -155.754530 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -17.595 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: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -432.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.907454 (E_RNA) where: Base-Base interactions energy: -275.743 where: short stacking energy: -122.801 Base-Backbone interact. energy: -0.902 local terms energy: -156.262831 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -291.195009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.195009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.195009 (E_RNA) where: Base-Base interactions energy: -173.763 where: short stacking energy: -89.671 Base-Backbone interact. energy: 1.744 local terms energy: -119.176295 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -297.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.671779 (E_RNA) where: Base-Base interactions energy: -171.565 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.391 local terms energy: -125.716041 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -313.723031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723031 (E_RNA) where: Base-Base interactions energy: -172.672 where: short stacking energy: -91.982 Base-Backbone interact. energy: -0.401 local terms energy: -140.649635 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -162.395425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.395425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.395425 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -55.375 Base-Backbone interact. energy: -0.394 local terms energy: -104.273155 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.751862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751862 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -156.901 Base-Backbone interact. energy: -1.208 local terms energy: -178.382136 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -562.555106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555106 (E_RNA) where: Base-Base interactions energy: -373.945 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.771 local terms energy: -187.840011 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -536.944582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944582 (E_RNA) where: Base-Base interactions energy: -356.514 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.261 local terms energy: -180.691070 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -536.223983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.223983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223983 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.386 local terms energy: -182.528592 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -508.213503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.213503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213503 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.940 local terms energy: -159.040717 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -435.931275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.931275 (E_RNA) where: Base-Base interactions energy: -278.029 where: short stacking energy: -130.844 Base-Backbone interact. energy: 0.447 local terms energy: -158.349017 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -40.223 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: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -299.841564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.841564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.841564 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -74.803 Base-Backbone interact. energy: 0.576 local terms energy: -150.173014 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -286.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.144558 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -82.370 Base-Backbone interact. energy: -1.598 local terms energy: -125.374052 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -10.161 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: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -280.194661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.194661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.194661 (E_RNA) where: Base-Base interactions energy: -147.282 where: short stacking energy: -78.984 Base-Backbone interact. energy: -1.480 local terms energy: -131.432569 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -12.235 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -162.476698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.476698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.476698 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -50.279 Base-Backbone interact. energy: 1.306 local terms energy: -101.591137 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -605.032227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.032227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.032227 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -158.142 Base-Backbone interact. energy: -1.670 local terms energy: -198.811349 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -559.798258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798258 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -156.032 Base-Backbone interact. energy: 0.049 local terms energy: -180.453763 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -548.697143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697143 (E_RNA) where: Base-Base interactions energy: -368.089 where: short stacking energy: -145.324 Base-Backbone interact. energy: 1.036 local terms energy: -181.644726 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -521.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489254 (E_RNA) where: Base-Base interactions energy: -345.994 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.393 local terms energy: -175.102586 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.399 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -481.241781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.241781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241781 (E_RNA) where: Base-Base interactions energy: -313.649 where: short stacking energy: -120.781 Base-Backbone interact. energy: 2.017 local terms energy: -169.609624 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -452.412631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.412631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412631 (E_RNA) where: Base-Base interactions energy: -278.984 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.252 local terms energy: -173.177018 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -330.725640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.725640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.725640 (E_RNA) where: Base-Base interactions energy: -196.259 where: short stacking energy: -94.563 Base-Backbone interact. energy: -1.058 local terms energy: -133.408695 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -303.317178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.317178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.317178 (E_RNA) where: Base-Base interactions energy: -165.659 where: short stacking energy: -72.014 Base-Backbone interact. energy: 2.453 local terms energy: -140.110610 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -265.527893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.527893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.527893 (E_RNA) where: Base-Base interactions energy: -143.825 where: short stacking energy: -70.097 Base-Backbone interact. energy: 0.643 local terms energy: -122.345958 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -149.331917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.331917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.331917 (E_RNA) where: Base-Base interactions energy: -40.098 where: short stacking energy: -36.771 Base-Backbone interact. energy: -1.689 local terms energy: -107.545011 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: 5.287 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: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -597.818766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818766 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.847 local terms energy: -195.537774 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.945466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.945466 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.169 local terms energy: -191.421110 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -570.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064656 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.036 local terms energy: -191.584306 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -504.683363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683363 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -134.404 Base-Backbone interact. energy: 1.355 local terms energy: -167.315517 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -35.594 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -490.098056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.098056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098056 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.604 local terms energy: -168.612779 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -37.420 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: 193 Temperature: 1.150000 Total energy: -447.893891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.893891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.893891 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -130.590 Base-Backbone interact. energy: -0.430 local terms energy: -154.928609 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -299.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.896187 (E_RNA) where: Base-Base interactions energy: -158.886 where: short stacking energy: -80.362 Base-Backbone interact. energy: 1.198 local terms energy: -142.208866 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -26.659 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -286.286658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.286658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.286658 (E_RNA) where: Base-Base interactions energy: -153.163 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.542 local terms energy: -132.581976 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -288.548616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.548616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548616 (E_RNA) where: Base-Base interactions energy: -164.801 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.717 local terms energy: -123.031110 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -162.342293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.342293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.342293 (E_RNA) where: Base-Base interactions energy: -54.266 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.822 local terms energy: -107.254348 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -6.279 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -605.183290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183290 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -149.589 Base-Backbone interact. energy: -1.414 local terms energy: -186.468490 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -569.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796916 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -156.390 Base-Backbone interact. energy: 0.176 local terms energy: -190.543396 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.979 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -525.067711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.067711 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -148.146 Base-Backbone interact. energy: 2.072 local terms energy: -179.883895 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -542.482389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.482389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.482389 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.563 local terms energy: -179.033717 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -478.454912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.454912 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -128.904 Base-Backbone interact. energy: -1.088 local terms energy: -163.868760 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -465.537497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537497 (E_RNA) where: Base-Base interactions energy: -307.886 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.429 local terms energy: -157.222557 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -41.284 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -358.583279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.583279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.583279 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.897 local terms energy: -145.684785 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -21.553 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -291.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.352733 (E_RNA) where: Base-Base interactions energy: -167.713 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.420 local terms energy: -123.219130 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -280.203330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.203330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.203330 (E_RNA) where: Base-Base interactions energy: -157.331 where: short stacking energy: -72.331 Base-Backbone interact. energy: 0.345 local terms energy: -123.216818 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -159.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.331564 (E_RNA) where: Base-Base interactions energy: -47.303 where: short stacking energy: -34.750 Base-Backbone interact. energy: -0.241 local terms energy: -111.787712 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.116383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116383 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -141.690 Base-Backbone interact. energy: -3.692 local terms energy: -189.549820 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.850 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -566.072662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072662 (E_RNA) where: Base-Base interactions energy: -388.081 where: short stacking energy: -159.207 Base-Backbone interact. energy: 0.910 local terms energy: -178.901666 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -562.069344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069344 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.147 local terms energy: -174.567914 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -531.192472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.192472 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.389 local terms energy: -181.635449 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -470.472333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.472333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.472333 (E_RNA) where: Base-Base interactions energy: -300.630 where: short stacking energy: -132.717 Base-Backbone interact. energy: -1.663 local terms energy: -168.179173 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -448.358658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.358658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.358658 (E_RNA) where: Base-Base interactions energy: -276.922 where: short stacking energy: -109.008 Base-Backbone interact. energy: -1.375 local terms energy: -170.062094 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -323.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164662 (E_RNA) where: Base-Base interactions energy: -188.726 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.487 local terms energy: -133.951431 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -287.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.821560 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -64.884 Base-Backbone interact. energy: 0.014 local terms energy: -134.293013 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -288.280880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280880 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -76.488 Base-Backbone interact. energy: 3.053 local terms energy: -122.096503 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -158.764354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.764354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.764354 (E_RNA) where: Base-Base interactions energy: -57.426 where: short stacking energy: -46.181 Base-Backbone interact. energy: -1.348 local terms energy: -99.990203 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 1.843 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -586.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837614 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -152.478 Base-Backbone interact. energy: -1.328 local terms energy: -192.208456 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -52.280 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -560.863288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863288 (E_RNA) where: Base-Base interactions energy: -380.230 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.150 local terms energy: -180.483112 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -537.214646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.214646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.214646 (E_RNA) where: Base-Base interactions energy: -351.607 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.242 local terms energy: -185.365073 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -536.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782344 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.198 local terms energy: -172.206860 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -490.239897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.239897 (E_RNA) where: Base-Base interactions energy: -319.462 where: short stacking energy: -142.133 Base-Backbone interact. energy: -0.015 local terms energy: -170.763659 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.712 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -449.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867632 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.366 local terms energy: -160.369290 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -34.987 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -300.931522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.931522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.931522 (E_RNA) where: Base-Base interactions energy: -157.134 where: short stacking energy: -65.708 Base-Backbone interact. energy: -1.136 local terms energy: -142.661228 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -287.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.253237 (E_RNA) where: Base-Base interactions energy: -156.699 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.139 local terms energy: -130.415296 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -279.215315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.215315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.215315 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -73.300 Base-Backbone interact. energy: 0.568 local terms energy: -104.111301 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -164.900633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.900633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.900633 (E_RNA) where: Base-Base interactions energy: -49.825 where: short stacking energy: -46.345 Base-Backbone interact. energy: -0.374 local terms energy: -114.701986 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -0.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.716537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716537 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -150.904 Base-Backbone interact. energy: 0.966 local terms energy: -199.131296 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -545.101554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101554 (E_RNA) where: Base-Base interactions energy: -354.954 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.492 local terms energy: -189.655053 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.059 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -555.313393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313393 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -152.275 Base-Backbone interact. energy: -1.222 local terms energy: -182.800653 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -45.298 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -535.843421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843421 (E_RNA) where: Base-Base interactions energy: -359.890 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.067 local terms energy: -175.886629 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -24.444 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -472.471610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.471610 (E_RNA) where: Base-Base interactions energy: -306.869 where: short stacking energy: -119.694 Base-Backbone interact. energy: 1.678 local terms energy: -167.281069 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -430.128601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.128601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.128601 (E_RNA) where: Base-Base interactions energy: -274.207 where: short stacking energy: -127.359 Base-Backbone interact. energy: 0.038 local terms energy: -155.960488 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -28.286 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: 197 Temperature: 1.200000 Total energy: -310.692459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692459 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -75.302 Base-Backbone interact. energy: 0.504 local terms energy: -131.574658 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -279.672346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.672346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.672346 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -63.011 Base-Backbone interact. energy: 0.186 local terms energy: -127.926378 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -266.595762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.595762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.595762 (E_RNA) where: Base-Base interactions energy: -155.753 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.700 local terms energy: -110.142951 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -7.077 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -163.540344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.540344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.540344 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.823 local terms energy: -119.193636 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -552.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479962 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.489 local terms energy: -185.307577 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -572.406416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406416 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.295 local terms energy: -185.410968 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -48.932 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -542.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170981 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -156.745 Base-Backbone interact. energy: 1.127 local terms energy: -193.369645 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -542.307719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.307719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307719 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.275 local terms energy: -168.012364 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -470.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939057 (E_RNA) where: Base-Base interactions energy: -312.408 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.887 local terms energy: -157.643797 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -31.312 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -440.244428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.244428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.244428 (E_RNA) where: Base-Base interactions energy: -283.141 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.352 local terms energy: -156.751235 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -22.966 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -326.316272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.316272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.316272 (E_RNA) where: Base-Base interactions energy: -188.785 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.711 local terms energy: -136.820715 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -294.160952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.160952 (E_RNA) where: Base-Base interactions energy: -168.925 where: short stacking energy: -97.415 Base-Backbone interact. energy: 0.141 local terms energy: -125.377399 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -14.963 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: 198 Temperature: 1.300000 Total energy: -275.030157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.030157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.030157 (E_RNA) where: Base-Base interactions energy: -149.223 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.093 local terms energy: -125.713707 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -10.347 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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -162.534365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534365 (E_RNA) where: Base-Base interactions energy: -51.361 where: short stacking energy: -40.595 Base-Backbone interact. energy: -1.520 local terms energy: -109.653679 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -13.887 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -550.181807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.181807 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.788 local terms energy: -191.402109 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -587.510351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510351 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -151.816 Base-Backbone interact. energy: -1.693 local terms energy: -182.564499 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -558.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050016 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -154.793 Base-Backbone interact. energy: 0.363 local terms energy: -177.544934 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -554.543333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543333 (E_RNA) where: Base-Base interactions energy: -376.596 where: short stacking energy: -157.528 Base-Backbone interact. energy: -1.489 local terms energy: -176.458146 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -477.680738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.680738 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.603 local terms energy: -159.358782 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -434.598230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.598230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.598230 (E_RNA) where: Base-Base interactions energy: -271.758 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.944 local terms energy: -161.896782 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -36.296 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -316.081809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.081809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.081809 (E_RNA) where: Base-Base interactions energy: -179.980 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.613 local terms energy: -135.489045 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -12.551 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -287.671534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.671534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.671534 (E_RNA) where: Base-Base interactions energy: -163.243 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.059 local terms energy: -124.368990 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -11.607 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -275.129925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.129925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.129925 (E_RNA) where: Base-Base interactions energy: -150.500 where: short stacking energy: -73.299 Base-Backbone interact. energy: -1.454 local terms energy: -123.176090 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -159.442024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.442024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.442024 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -45.857 Base-Backbone interact. energy: 2.871 local terms energy: -106.214855 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: 0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -590.051091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051091 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -156.969 Base-Backbone interact. energy: 0.014 local terms energy: -185.162596 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -53.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -553.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593831 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -156.475 Base-Backbone interact. energy: -1.272 local terms energy: -184.919308 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -46.562 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -563.770796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770796 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.423 local terms energy: -188.958267 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -49.699 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -517.747437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.747437 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -133.233 Base-Backbone interact. energy: -1.078 local terms energy: -184.478932 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -32.851 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -474.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.365128 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.431 local terms energy: -157.056279 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -421.280184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.280184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.280184 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.171 local terms energy: -154.422579 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -293.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.105483 (E_RNA) where: Base-Base interactions energy: -157.775 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.166 local terms energy: -135.164328 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -290.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.294905 (E_RNA) where: Base-Base interactions energy: -161.255 where: short stacking energy: -79.184 Base-Backbone interact. energy: 0.447 local terms energy: -129.487797 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -278.255018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.255018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.255018 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.248 local terms energy: -120.557734 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -200.551211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551211 (E_RNA) where: Base-Base interactions energy: -90.718 where: short stacking energy: -53.953 Base-Backbone interact. energy: -0.665 local terms energy: -109.168286 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.489737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.489737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489737 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -157.503 Base-Backbone interact. energy: -1.886 local terms energy: -191.763236 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -577.349214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349214 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.413 local terms energy: -196.390578 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -535.395067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395067 (E_RNA) where: Base-Base interactions energy: -348.055 where: short stacking energy: -146.781 Base-Backbone interact. energy: -0.528 local terms energy: -186.811968 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.373 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -535.885619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.885619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885619 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -149.378 Base-Backbone interact. energy: 0.157 local terms energy: -185.225876 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -498.692503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.692503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.692503 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.236 local terms energy: -173.339400 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -425.234624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.234624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.234624 (E_RNA) where: Base-Base interactions energy: -258.265 where: short stacking energy: -110.356 Base-Backbone interact. energy: 0.453 local terms energy: -167.423012 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -33.593 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -303.789331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.789331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.789331 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.237 local terms energy: -146.626379 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -14.419 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -281.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.759894 (E_RNA) where: Base-Base interactions energy: -143.246 where: short stacking energy: -64.653 Base-Backbone interact. energy: -1.752 local terms energy: -136.761578 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -26.052 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -271.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219847 (E_RNA) where: Base-Base interactions energy: -152.027 where: short stacking energy: -72.366 Base-Backbone interact. energy: 0.520 local terms energy: -119.712822 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -150.687306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.687306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.687306 (E_RNA) where: Base-Base interactions energy: -58.197 where: short stacking energy: -42.142 Base-Backbone interact. energy: -2.238 local terms energy: -90.252059 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.924754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924754 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -156.364 Base-Backbone interact. energy: -0.003 local terms energy: -195.092462 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -556.172323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.172323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172323 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.295 local terms energy: -179.567179 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -46.773 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: 202 Temperature: 1.000000 Total energy: -516.907026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.907026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907026 (E_RNA) where: Base-Base interactions energy: -342.101 where: short stacking energy: -136.839 Base-Backbone interact. energy: -1.183 local terms energy: -173.623733 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -540.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.314456 (E_RNA) where: Base-Base interactions energy: -371.134 where: short stacking energy: -142.448 Base-Backbone interact. energy: 0.357 local terms energy: -169.536744 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -32.456 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -452.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.616897 (E_RNA) where: Base-Base interactions energy: -287.288 where: short stacking energy: -123.266 Base-Backbone interact. energy: -1.528 local terms energy: -163.801275 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -465.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.837187 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -117.011 Base-Backbone interact. energy: -1.218 local terms energy: -156.285231 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.078 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -350.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.321076 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.288 local terms energy: -135.875807 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -22.270 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -280.958031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958031 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.723 local terms energy: -137.239367 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -275.226832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226832 (E_RNA) where: Base-Base interactions energy: -149.579 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.309 local terms energy: -125.339046 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.913 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -160.412844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.412844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.412844 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -45.906 Base-Backbone interact. energy: 0.121 local terms energy: -114.208333 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -611.512619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512619 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -153.053 Base-Backbone interact. energy: -2.932 local terms energy: -191.060909 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -56.624 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -560.091125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.091125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091125 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.063 local terms energy: -198.985440 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -45.689 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -515.153016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.153016 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -152.892 Base-Backbone interact. energy: -1.744 local terms energy: -165.446599 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -40.042 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -544.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431750 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.178 local terms energy: -187.487255 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -461.732591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.732591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.732591 (E_RNA) where: Base-Base interactions energy: -286.770 where: short stacking energy: -123.555 Base-Backbone interact. energy: -0.288 local terms energy: -174.674570 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -29.267 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -457.874894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.874894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.874894 (E_RNA) where: Base-Base interactions energy: -292.668 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.093 local terms energy: -165.114122 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -36.854 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -369.219471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.219471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.219471 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -91.138 Base-Backbone interact. energy: 1.334 local terms energy: -140.693706 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -283.754755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.754755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.754755 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.679 local terms energy: -126.385555 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -265.792845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792845 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.906 local terms energy: -115.150063 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -156.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.382515 (E_RNA) where: Base-Base interactions energy: -54.988 where: short stacking energy: -31.636 Base-Backbone interact. energy: 1.779 local terms energy: -103.173098 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: 6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -602.851318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851318 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.457 local terms energy: -185.427641 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -558.873857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.873857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873857 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.214 local terms energy: -185.286154 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -534.479736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.479736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479736 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -152.449 Base-Backbone interact. energy: -1.212 local terms energy: -176.816761 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -561.150273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150273 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.254 local terms energy: -170.141108 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -478.077854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.077854 (E_RNA) where: Base-Base interactions energy: -308.558 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.611 local terms energy: -170.130341 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -460.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736199 (E_RNA) where: Base-Base interactions energy: -294.967 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.700 local terms energy: -165.069589 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -357.997751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.997751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.997751 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -87.579 Base-Backbone interact. energy: 0.538 local terms energy: -140.549864 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -21.510 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: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -268.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914770 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -70.996 Base-Backbone interact. energy: -1.523 local terms energy: -119.540651 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -279.232460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.232460 (E_RNA) where: Base-Base interactions energy: -154.302 where: short stacking energy: -73.330 Base-Backbone interact. energy: 1.894 local terms energy: -126.824510 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -147.415371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.415371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.415371 (E_RNA) where: Base-Base interactions energy: -51.921 where: short stacking energy: -34.704 Base-Backbone interact. energy: 0.706 local terms energy: -96.200400 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -600.960688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.960688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960688 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -147.134 Base-Backbone interact. energy: -1.729 local terms energy: -199.438834 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -537.814937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814937 (E_RNA) where: Base-Base interactions energy: -362.521 where: short stacking energy: -161.175 Base-Backbone interact. energy: 0.925 local terms energy: -176.217992 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -538.789943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789943 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -148.704 Base-Backbone interact. energy: 1.313 local terms energy: -185.133156 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -547.752359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.752359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752359 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.105 local terms energy: -181.756730 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -485.815616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815616 (E_RNA) where: Base-Base interactions energy: -311.950 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.070 local terms energy: -173.795503 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -470.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464396 (E_RNA) where: Base-Base interactions energy: -319.387 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.605 local terms energy: -150.472291 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -370.146012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146012 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -105.042 Base-Backbone interact. energy: 0.359 local terms energy: -141.526088 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -300.696531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.696531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696531 (E_RNA) where: Base-Base interactions energy: -163.580 where: short stacking energy: -86.154 Base-Backbone interact. energy: 4.258 local terms energy: -141.373981 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -282.124555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.124555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.124555 (E_RNA) where: Base-Base interactions energy: -164.408 where: short stacking energy: -74.034 Base-Backbone interact. energy: -0.638 local terms energy: -117.077941 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -155.818698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.818698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.818698 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -55.466 Base-Backbone interact. energy: 0.925 local terms energy: -100.440649 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.161897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161897 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -158.105 Base-Backbone interact. energy: -2.280 local terms energy: -181.626861 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -551.746080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746080 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -140.709 Base-Backbone interact. energy: -1.638 local terms energy: -192.144920 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -552.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914268 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.738 local terms energy: -188.560322 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -542.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814413 (E_RNA) where: Base-Base interactions energy: -362.827 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.185 local terms energy: -179.802137 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -460.586897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.586897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586897 (E_RNA) where: Base-Base interactions energy: -297.477 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.313 local terms energy: -162.797261 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -437.591750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.591750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.591750 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.318 local terms energy: -174.797063 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -345.707969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.707969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.707969 (E_RNA) where: Base-Base interactions energy: -215.638 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.784 local terms energy: -129.285705 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -15.301 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -299.564034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.564034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.564034 (E_RNA) where: Base-Base interactions energy: -160.678 where: short stacking energy: -76.933 Base-Backbone interact. energy: -1.572 local terms energy: -137.313864 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -283.300878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.300878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300878 (E_RNA) where: Base-Base interactions energy: -145.219 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.725 local terms energy: -137.356343 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -156.079677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.079677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.079677 (E_RNA) where: Base-Base interactions energy: -54.661 where: short stacking energy: -42.679 Base-Backbone interact. energy: 2.064 local terms energy: -103.483103 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -604.187278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187278 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -160.277 Base-Backbone interact. energy: -1.765 local terms energy: -173.996743 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -557.999447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999447 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.148 local terms energy: -189.976782 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -539.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858867 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.365 local terms energy: -185.558278 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -545.851839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.851839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.851839 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.407 local terms energy: -192.098509 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -470.282730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.282730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.282730 (E_RNA) where: Base-Base interactions energy: -303.392 where: short stacking energy: -128.646 Base-Backbone interact. energy: 0.218 local terms energy: -167.109097 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -434.169148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.169148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.169148 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.753 local terms energy: -160.192739 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.991 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -308.160272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.160272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160272 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -73.786 Base-Backbone interact. energy: 1.024 local terms energy: -126.203175 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -12.352 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -288.915233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.915233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.915233 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.799 local terms energy: -127.900499 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -272.527571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.527571 (E_RNA) where: Base-Base interactions energy: -160.171 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.935 local terms energy: -111.421416 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -152.357587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.357587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.357587 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -34.141 Base-Backbone interact. energy: 4.421 local terms energy: -116.898373 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.476316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476316 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -153.455 Base-Backbone interact. energy: 1.324 local terms energy: -188.897602 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -51.739 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -532.213670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.213670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.213670 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.047 local terms energy: -183.972635 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -540.817082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.817082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817082 (E_RNA) where: Base-Base interactions energy: -369.795 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.216 local terms energy: -170.806411 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -513.473683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.473683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.473683 (E_RNA) where: Base-Base interactions energy: -335.376 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.746 local terms energy: -177.351636 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.653 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -446.034728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.034728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.034728 (E_RNA) where: Base-Base interactions energy: -282.344 where: short stacking energy: -119.151 Base-Backbone interact. energy: -1.293 local terms energy: -162.397407 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -33.066 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -470.394385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.394385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.394385 (E_RNA) where: Base-Base interactions energy: -314.958 where: short stacking energy: -131.495 Base-Backbone interact. energy: 2.353 local terms energy: -157.789813 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -33.774 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -328.840268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.840268 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -81.666 Base-Backbone interact. energy: 3.023 local terms energy: -137.531692 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -18.365 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -285.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.795747 (E_RNA) where: Base-Base interactions energy: -154.358 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.377 local terms energy: -131.060268 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -161.875372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.875372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.875372 (E_RNA) where: Base-Base interactions energy: -60.474 where: short stacking energy: -45.626 Base-Backbone interact. energy: 0.139 local terms energy: -101.540300 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 1.525 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: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -268.186309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186309 (E_RNA) where: Base-Base interactions energy: -142.822 where: short stacking energy: -67.734 Base-Backbone interact. energy: -1.076 local terms energy: -124.288935 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -617.350939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.350939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.350939 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -161.088 Base-Backbone interact. energy: -2.559 local terms energy: -195.004997 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -562.435035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435035 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.102 local terms energy: -184.778066 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -47.448 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: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -528.263462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.263462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263462 (E_RNA) where: Base-Base interactions energy: -345.334 where: short stacking energy: -136.200 Base-Backbone interact. energy: -1.036 local terms energy: -181.892714 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -40.796 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -525.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058070 (E_RNA) where: Base-Base interactions energy: -349.114 where: short stacking energy: -139.330 Base-Backbone interact. energy: -0.281 local terms energy: -175.663501 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -25.471 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -471.947222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.947222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947222 (E_RNA) where: Base-Base interactions energy: -308.645 where: short stacking energy: -129.331 Base-Backbone interact. energy: -1.266 local terms energy: -162.036477 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -473.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.571745 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -124.760 Base-Backbone interact. energy: 0.410 local terms energy: -173.894277 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -35.362 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -311.932512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.932512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.932512 (E_RNA) where: Base-Base interactions energy: -173.267 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.287 local terms energy: -138.378760 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -301.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.474375 (E_RNA) where: Base-Base interactions energy: -174.625 where: short stacking energy: -83.214 Base-Backbone interact. energy: -0.719 local terms energy: -126.130963 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -153.679847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.679847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.679847 (E_RNA) where: Base-Base interactions energy: -51.378 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.438 local terms energy: -101.863943 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -268.350878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.350878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.350878 (E_RNA) where: Base-Base interactions energy: -138.667 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.842 local terms energy: -128.842098 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -10.385 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: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.020274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020274 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -157.244 Base-Backbone interact. energy: -2.143 local terms energy: -189.792284 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -566.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549426 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.147 local terms energy: -174.303938 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -48.328 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -508.842152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.842152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842152 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -137.613 Base-Backbone interact. energy: -0.569 local terms energy: -163.862826 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -28.502 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -493.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.382072 (E_RNA) where: Base-Base interactions energy: -321.051 where: short stacking energy: -137.525 Base-Backbone interact. energy: -2.902 local terms energy: -169.429369 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -463.096595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.096595 (E_RNA) where: Base-Base interactions energy: -287.157 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.744 local terms energy: -175.195397 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -40.209 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: 210 Temperature: 1.150000 Total energy: -427.652324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.652324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.652324 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.129 local terms energy: -161.376633 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -295.462070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.462070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.462070 (E_RNA) where: Base-Base interactions energy: -168.104 where: short stacking energy: -86.918 Base-Backbone interact. energy: 1.328 local terms energy: -128.686030 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -278.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.584035 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -77.807 Base-Backbone interact. energy: 0.674 local terms energy: -125.102685 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -284.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.618595 (E_RNA) where: Base-Base interactions energy: -159.444 where: short stacking energy: -74.947 Base-Backbone interact. energy: 0.236 local terms energy: -125.411027 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -18.038 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -149.488642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.488642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.488642 (E_RNA) where: Base-Base interactions energy: -42.166 where: short stacking energy: -36.970 Base-Backbone interact. energy: 1.307 local terms energy: -108.630453 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: 4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -608.968525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.968525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968525 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -154.671 Base-Backbone interact. energy: -1.165 local terms energy: -188.903586 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -51.188 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -565.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394839 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.831 local terms energy: -193.801297 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -523.208796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.208796 (E_RNA) where: Base-Base interactions energy: -342.261 where: short stacking energy: -140.923 Base-Backbone interact. energy: 0.173 local terms energy: -181.121576 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -539.614151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614151 (E_RNA) where: Base-Base interactions energy: -362.747 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.275 local terms energy: -176.591642 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.763 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: 211 Temperature: 1.100000 Total energy: -459.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.634440 (E_RNA) where: Base-Base interactions energy: -297.384 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.826 local terms energy: -161.424965 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.631 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -429.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.353225 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.503 local terms energy: -156.774714 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -35.783 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -303.241549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.241549 (E_RNA) where: Base-Base interactions energy: -166.441 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.561 local terms energy: -136.239596 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -269.860371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.860371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.860371 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.063 local terms energy: -122.876488 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -282.796505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.796505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.796505 (E_RNA) where: Base-Base interactions energy: -146.696 where: short stacking energy: -80.011 Base-Backbone interact. energy: 0.687 local terms energy: -136.788073 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -16.896 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: 211 Temperature: 1.350000 Total energy: -162.567704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.567704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.567704 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -37.967 Base-Backbone interact. energy: -1.193 local terms energy: -106.965242 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -0.639 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -581.208300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208300 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.446 local terms energy: -198.985292 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -575.659256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659256 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -155.035 Base-Backbone interact. energy: -1.633 local terms energy: -177.151429 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -527.940111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940111 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.478 local terms energy: -184.024835 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -45.425 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -498.883787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.883787 (E_RNA) where: Base-Base interactions energy: -334.336 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.329 local terms energy: -164.218808 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -457.260942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.260942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.260942 (E_RNA) where: Base-Base interactions energy: -296.077 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.185 local terms energy: -160.999403 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -431.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.158498 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -108.935 Base-Backbone interact. energy: 0.881 local terms energy: -163.714665 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -322.475746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.475746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.475746 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -90.847 Base-Backbone interact. energy: -1.654 local terms energy: -133.614929 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -11.755 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -285.803421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.803421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.803421 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -69.127 Base-Backbone interact. energy: -1.481 local terms energy: -127.353339 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -264.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.561997 (E_RNA) where: Base-Base interactions energy: -134.922 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.506 local terms energy: -129.134334 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -6.099 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -155.940631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.940631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.940631 (E_RNA) where: Base-Base interactions energy: -57.205 where: short stacking energy: -47.877 Base-Backbone interact. energy: -0.646 local terms energy: -98.090156 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -7.746 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -574.589618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.589618 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.135 local terms energy: -195.714171 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -547.597511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.597511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.597511 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.028 local terms energy: -181.005579 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.047 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -567.788188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.788188 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -154.057 Base-Backbone interact. energy: -2.925 local terms energy: -172.528302 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -46.354 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -491.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647394 (E_RNA) where: Base-Base interactions energy: -317.116 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.748 local terms energy: -173.784272 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -465.985673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.985673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985673 (E_RNA) where: Base-Base interactions energy: -288.993 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.052 local terms energy: -176.940358 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -444.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.384143 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.432 local terms energy: -146.634271 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -345.426456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426456 (E_RNA) where: Base-Base interactions energy: -204.000 where: short stacking energy: -95.141 Base-Backbone interact. energy: -1.054 local terms energy: -140.373034 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -324.318882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.318882 (E_RNA) where: Base-Base interactions energy: -187.352 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.283 local terms energy: -136.684452 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -271.989878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989878 (E_RNA) where: Base-Base interactions energy: -147.673 where: short stacking energy: -63.230 Base-Backbone interact. energy: 0.299 local terms energy: -124.616031 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -149.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.237959 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.489 local terms energy: -100.772403 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -21.789 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -591.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901380 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -165.912 Base-Backbone interact. energy: -2.015 local terms energy: -200.285564 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -55.199 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -562.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177981 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.256 local terms energy: -185.562027 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -568.277857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277857 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -143.726 Base-Backbone interact. energy: -1.237 local terms energy: -176.238893 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -481.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115293 (E_RNA) where: Base-Base interactions energy: -314.011 where: short stacking energy: -124.866 Base-Backbone interact. energy: -0.402 local terms energy: -166.703172 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -481.804174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.804174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.804174 (E_RNA) where: Base-Base interactions energy: -308.454 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.371 local terms energy: -172.978427 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -414.898533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.898533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.898533 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.379 local terms energy: -169.870188 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -35.680 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -334.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.294861 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -99.030 Base-Backbone interact. energy: -0.950 local terms energy: -134.348395 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -15.149 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -325.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.102803 (E_RNA) where: Base-Base interactions energy: -210.672 where: short stacking energy: -98.162 Base-Backbone interact. energy: 1.512 local terms energy: -115.942708 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -271.207254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.207254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.207254 (E_RNA) where: Base-Base interactions energy: -164.088 where: short stacking energy: -78.986 Base-Backbone interact. energy: 1.627 local terms energy: -108.745800 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -7.538 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -160.663565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.663565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.663565 (E_RNA) where: Base-Base interactions energy: -60.394 where: short stacking energy: -59.310 Base-Backbone interact. energy: 0.079 local terms energy: -100.348802 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -13.794 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -583.684450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684450 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.850 local terms energy: -193.950403 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -53.651 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -559.140835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140835 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.574 local terms energy: -186.247793 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -587.065419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.065419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065419 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -148.659 Base-Backbone interact. energy: -2.240 local terms energy: -186.935034 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -476.084046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.084046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.084046 (E_RNA) where: Base-Base interactions energy: -310.538 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.782 local terms energy: -164.763438 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -478.717965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.717965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.717965 (E_RNA) where: Base-Base interactions energy: -305.831 where: short stacking energy: -140.650 Base-Backbone interact. energy: 1.365 local terms energy: -174.251544 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -406.947567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.947567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.947567 (E_RNA) where: Base-Base interactions energy: -243.480 where: short stacking energy: -98.551 Base-Backbone interact. energy: -1.433 local terms energy: -162.034058 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -29.806 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -333.012075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.012075 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -87.128 Base-Backbone interact. energy: 0.300 local terms energy: -134.957787 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -291.590841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.590841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.590841 (E_RNA) where: Base-Base interactions energy: -171.762 where: short stacking energy: -88.312 Base-Backbone interact. energy: -0.728 local terms energy: -119.101647 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -266.699341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.699341 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -71.273 Base-Backbone interact. energy: -1.074 local terms energy: -121.409041 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -160.259239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.259239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.259239 (E_RNA) where: Base-Base interactions energy: -61.580 where: short stacking energy: -51.357 Base-Backbone interact. energy: 0.774 local terms energy: -99.452786 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -581.299700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299700 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.191 local terms energy: -183.504462 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -54.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -552.106394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.106394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.106394 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -138.966 Base-Backbone interact. energy: -1.187 local terms energy: -181.310398 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -586.593940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593940 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -147.061 Base-Backbone interact. energy: -2.169 local terms energy: -188.738843 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -47.097 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -440.131268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.131268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.131268 (E_RNA) where: Base-Base interactions energy: -262.109 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.838 local terms energy: -177.184543 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -474.789827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.789827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.789827 (E_RNA) where: Base-Base interactions energy: -308.440 where: short stacking energy: -133.882 Base-Backbone interact. energy: 1.557 local terms energy: -167.906609 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -38.684 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -431.692503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692503 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -104.384 Base-Backbone interact. energy: 2.166 local terms energy: -169.856932 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -343.938850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.938850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.938850 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -79.968 Base-Backbone interact. energy: 0.085 local terms energy: -144.134964 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -307.970067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.970067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.970067 (E_RNA) where: Base-Base interactions energy: -199.465 where: short stacking energy: -71.553 Base-Backbone interact. energy: -0.687 local terms energy: -107.818455 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -284.675128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.675128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.675128 (E_RNA) where: Base-Base interactions energy: -161.153 where: short stacking energy: -81.141 Base-Backbone interact. energy: 0.762 local terms energy: -124.284762 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -156.297347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.297347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297347 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -34.221 Base-Backbone interact. energy: -1.597 local terms energy: -108.182131 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: 4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -587.063748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063748 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -164.687 Base-Backbone interact. energy: -1.634 local terms energy: -190.170473 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -21.611 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -583.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952017 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -147.960 Base-Backbone interact. energy: -1.511 local terms energy: -190.318319 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -556.557120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.557120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.557120 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -144.066 Base-Backbone interact. energy: 0.882 local terms energy: -196.213525 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.086 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: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -484.994712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994712 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -121.985 Base-Backbone interact. energy: 1.950 local terms energy: -167.831771 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -449.600008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.600008 (E_RNA) where: Base-Base interactions energy: -284.428 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.216 local terms energy: -164.956022 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -411.675368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.675368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.675368 (E_RNA) where: Base-Base interactions energy: -265.708 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.145 local terms energy: -145.822648 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -310.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679331 (E_RNA) where: Base-Base interactions energy: -187.325 where: short stacking energy: -77.238 Base-Backbone interact. energy: -0.279 local terms energy: -123.074706 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -306.865733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.865733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.865733 (E_RNA) where: Base-Base interactions energy: -176.061 where: short stacking energy: -62.424 Base-Backbone interact. energy: 1.194 local terms energy: -131.998519 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.153 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -275.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.244125 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -65.686 Base-Backbone interact. energy: 1.524 local terms energy: -125.596159 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -158.568315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.568315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.568315 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.241 local terms energy: -110.100902 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -3.418 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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.665708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665708 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -144.790 Base-Backbone interact. energy: -2.481 local terms energy: -192.857406 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -49.604 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -573.396817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.396817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.396817 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.339 local terms energy: -189.831681 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -554.554726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554726 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.383 local terms energy: -185.128275 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -484.949544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.949544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949544 (E_RNA) where: Base-Base interactions energy: -311.797 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.239 local terms energy: -172.913468 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -440.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.985993 (E_RNA) where: Base-Base interactions energy: -276.637 where: short stacking energy: -132.718 Base-Backbone interact. energy: 0.527 local terms energy: -164.876097 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -400.928283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.928283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.928283 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.362 local terms energy: -144.416211 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -25.281 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -334.551124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551124 (E_RNA) where: Base-Base interactions energy: -196.682 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.287 local terms energy: -137.582233 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -292.747177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.747177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.747177 (E_RNA) where: Base-Base interactions energy: -167.046 where: short stacking energy: -85.449 Base-Backbone interact. energy: 1.030 local terms energy: -126.730558 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -286.231949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.231949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.231949 (E_RNA) where: Base-Base interactions energy: -166.432 where: short stacking energy: -68.286 Base-Backbone interact. energy: -0.180 local terms energy: -119.619919 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -160.205574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.205574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.205574 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -51.309 Base-Backbone interact. energy: 0.278 local terms energy: -107.578380 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -601.932482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932482 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -155.949 Base-Backbone interact. energy: -1.947 local terms energy: -193.400005 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -46.528 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -580.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908436 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -157.923 Base-Backbone interact. energy: 1.857 local terms energy: -199.692477 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -547.725079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.725079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.725079 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.728 local terms energy: -182.453310 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -25.614 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -483.212420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212420 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.288 local terms energy: -165.343859 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -464.739986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.739986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.739986 (E_RNA) where: Base-Base interactions energy: -292.211 where: short stacking energy: -140.097 Base-Backbone interact. energy: 0.722 local terms energy: -173.251298 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -400.605779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.605779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.605779 (E_RNA) where: Base-Base interactions energy: -250.432 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.581 local terms energy: -149.592211 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -26.608 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -326.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.850212 (E_RNA) where: Base-Base interactions energy: -180.324 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.543 local terms energy: -145.982731 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -284.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.804745 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -67.934 Base-Backbone interact. energy: -1.834 local terms energy: -127.209530 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -261.485680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.485680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.485680 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -75.854 Base-Backbone interact. energy: 0.044 local terms energy: -109.222455 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.414 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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -154.047388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.047388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.047388 (E_RNA) where: Base-Base interactions energy: -69.733 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.023 local terms energy: -84.291559 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: 5.545 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: 220 Temperature: 0.900000 Total energy: -583.122126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122126 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.210 local terms energy: -194.172157 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -52.860 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: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -588.687268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687268 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.737 local terms energy: -195.882140 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -546.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910298 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.414 local terms energy: -181.167725 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -499.721171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.721171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.721171 (E_RNA) where: Base-Base interactions energy: -325.310 where: short stacking energy: -155.193 Base-Backbone interact. energy: 0.347 local terms energy: -174.757786 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -454.951960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.951960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.951960 (E_RNA) where: Base-Base interactions energy: -293.439 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.512 local terms energy: -161.000154 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -400.247762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247762 (E_RNA) where: Base-Base interactions energy: -244.011 where: short stacking energy: -110.026 Base-Backbone interact. energy: -0.462 local terms energy: -155.773895 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -287.666846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666846 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.439 local terms energy: -147.871762 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -20.642 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -293.960416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.960416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.960416 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -88.145 Base-Backbone interact. energy: -1.307 local terms energy: -128.042454 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -271.341880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.341880 (E_RNA) where: Base-Base interactions energy: -147.224 where: short stacking energy: -73.933 Base-Backbone interact. energy: 0.166 local terms energy: -124.283866 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -16.128 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -145.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.056059 (E_RNA) where: Base-Base interactions energy: -34.381 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.497 local terms energy: -110.178547 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: 2.308 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -591.117164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117164 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.347 local terms energy: -190.645577 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -575.373800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373800 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -150.213 Base-Backbone interact. energy: -1.479 local terms energy: -187.834003 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -45.535 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: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -576.707156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.707156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707156 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -147.944 Base-Backbone interact. energy: -1.755 local terms energy: -176.918965 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -443.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.615898 (E_RNA) where: Base-Base interactions energy: -276.392 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.013 local terms energy: -166.211485 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -462.763278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.763278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.763278 (E_RNA) where: Base-Base interactions energy: -295.136 where: short stacking energy: -126.177 Base-Backbone interact. energy: 1.060 local terms energy: -168.686816 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -398.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.961788 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.596 local terms energy: -149.033294 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.825 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -289.477440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.477440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.477440 (E_RNA) where: Base-Base interactions energy: -155.220 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.989 local terms energy: -133.269271 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -293.587524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587524 (E_RNA) where: Base-Base interactions energy: -157.318 where: short stacking energy: -73.489 Base-Backbone interact. energy: -0.645 local terms energy: -135.623779 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -288.934098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.934098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.934098 (E_RNA) where: Base-Base interactions energy: -158.287 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.076 local terms energy: -130.571442 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -13.742 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -152.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.546357 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -37.842 Base-Backbone interact. energy: -1.496 local terms energy: -102.658191 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -583.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858916 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -156.662 Base-Backbone interact. energy: -1.581 local terms energy: -187.151270 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -580.090769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090769 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.513 local terms energy: -190.363504 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -573.028245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028245 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -143.829 Base-Backbone interact. energy: -1.182 local terms energy: -166.688623 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -451.271720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.271720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271720 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -125.879 Base-Backbone interact. energy: -1.241 local terms energy: -163.947798 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -456.305014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.305014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.305014 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.382 local terms energy: -154.998471 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -28.309 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -397.136635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.136635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.136635 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -122.919 Base-Backbone interact. energy: 5.592 local terms energy: -151.416468 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -349.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.355428 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.136 local terms energy: -138.391090 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -19.413 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -286.051989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.051989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051989 (E_RNA) where: Base-Base interactions energy: -156.498 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.278 local terms energy: -129.276184 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -269.116200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.116200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.116200 (E_RNA) where: Base-Base interactions energy: -143.827 where: short stacking energy: -63.361 Base-Backbone interact. energy: 0.264 local terms energy: -125.553042 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -156.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.182829 (E_RNA) where: Base-Base interactions energy: -46.236 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.483 local terms energy: -109.463804 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: 5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -590.826885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.826885 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.783 local terms energy: -183.856269 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -582.111164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.111164 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -162.032 Base-Backbone interact. energy: 0.620 local terms energy: -193.487300 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -570.354367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354367 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.197 local terms energy: -174.005037 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -490.857254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.857254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857254 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -130.782 Base-Backbone interact. energy: 0.195 local terms energy: -169.585696 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -464.230164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230164 (E_RNA) where: Base-Base interactions energy: -290.377 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.278 local terms energy: -173.574349 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.908 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -320.274831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.274831 (E_RNA) where: Base-Base interactions energy: -185.607 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.031 local terms energy: -134.636017 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -9.324 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -380.640175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.640175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640175 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -101.365 Base-Backbone interact. energy: 0.122 local terms energy: -135.839415 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -289.910938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.910938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.910938 (E_RNA) where: Base-Base interactions energy: -152.028 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.599 local terms energy: -137.284607 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -18.636 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -275.566352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.566352 (E_RNA) where: Base-Base interactions energy: -146.246 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.733 local terms energy: -128.587301 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -162.231099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.231099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.231099 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -34.371 Base-Backbone interact. energy: 1.834 local terms energy: -110.095296 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: 5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -588.852679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852679 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.280 local terms energy: -186.693969 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.494 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: 224 Temperature: 0.950000 Total energy: -580.921136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921136 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.066 local terms energy: -192.807370 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -564.397872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397872 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -138.597 Base-Backbone interact. energy: -1.390 local terms energy: -171.266745 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -467.726431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.726431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.726431 (E_RNA) where: Base-Base interactions energy: -295.320 where: short stacking energy: -123.949 Base-Backbone interact. energy: -0.452 local terms energy: -171.954579 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -492.930034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.930034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930034 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.154 local terms energy: -185.956309 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -329.634527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.634527 (E_RNA) where: Base-Base interactions energy: -169.906 where: short stacking energy: -87.585 Base-Backbone interact. energy: -0.668 local terms energy: -159.060452 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -22.919 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -288.143502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143502 (E_RNA) where: Base-Base interactions energy: -173.383 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.432 local terms energy: -114.329239 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -349.897546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.897546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.897546 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -91.164 Base-Backbone interact. energy: 0.228 local terms energy: -135.243174 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -279.984988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.984988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.984988 (E_RNA) where: Base-Base interactions energy: -162.696 where: short stacking energy: -71.491 Base-Backbone interact. energy: -0.652 local terms energy: -116.637385 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -156.691101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.691101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.691101 (E_RNA) where: Base-Base interactions energy: -59.155 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.291 local terms energy: -97.245078 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: 2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -582.220105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.220105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220105 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -164.052 Base-Backbone interact. energy: 0.015 local terms energy: -180.379920 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -580.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240790 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -159.365 Base-Backbone interact. energy: -1.639 local terms energy: -190.976497 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -36.543 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -559.610799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610799 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -132.074 Base-Backbone interact. energy: -1.482 local terms energy: -175.365980 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -26.011 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -475.472983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.472983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.472983 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.538 local terms energy: -163.680087 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -36.118 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: 225 Temperature: 1.100000 Total energy: -473.537355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.537355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.537355 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.036 local terms energy: -175.899586 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -39.488 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: 225 Temperature: 1.150000 Total energy: -317.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.945652 (E_RNA) where: Base-Base interactions energy: -166.521 where: short stacking energy: -90.749 Base-Backbone interact. energy: -1.245 local terms energy: -150.180114 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -293.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955520 (E_RNA) where: Base-Base interactions energy: -166.775 where: short stacking energy: -73.019 Base-Backbone interact. energy: -1.483 local terms energy: -125.697223 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -400.194575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.194575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.194575 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.526 local terms energy: -134.266486 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -274.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715346 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -67.420 Base-Backbone interact. energy: 0.328 local terms energy: -120.267107 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -145.366075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.366075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.366075 (E_RNA) where: Base-Base interactions energy: -58.744 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.879 local terms energy: -85.743307 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: 18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -588.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213108 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -166.328 Base-Backbone interact. energy: 1.684 local terms energy: -191.677837 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -560.458027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458027 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.996 local terms energy: -181.390964 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.649 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -554.361243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361243 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -124.508 Base-Backbone interact. energy: -2.142 local terms energy: -174.239568 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -483.327124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.327124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.327124 (E_RNA) where: Base-Base interactions energy: -316.823 where: short stacking energy: -146.747 Base-Backbone interact. energy: -0.526 local terms energy: -165.977947 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.990 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -453.781102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781102 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.253 local terms energy: -169.361738 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -318.513308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.513308 (E_RNA) where: Base-Base interactions energy: -179.044 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.287 local terms energy: -139.182282 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -433.508149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.508149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.508149 (E_RNA) where: Base-Base interactions energy: -305.981 where: short stacking energy: -113.387 Base-Backbone interact. energy: -1.517 local terms energy: -126.010691 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -285.446855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.446855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.446855 (E_RNA) where: Base-Base interactions energy: -149.790 where: short stacking energy: -73.032 Base-Backbone interact. energy: -0.225 local terms energy: -135.432611 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -247.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.760757 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -61.561 Base-Backbone interact. energy: -1.360 local terms energy: -99.147084 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -11.224 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: 226 Temperature: 1.350000 Total energy: -156.497670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.497670 (E_RNA) where: Base-Base interactions energy: -67.882 where: short stacking energy: -46.412 Base-Backbone interact. energy: -1.413 local terms energy: -87.202296 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: 6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160557 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.832 local terms energy: -199.492233 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -23.503 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -569.103041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103041 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -153.184 Base-Backbone interact. energy: -1.487 local terms energy: -180.342004 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -546.104770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104770 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -128.417 Base-Backbone interact. energy: -1.640 local terms energy: -160.018900 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -35.032 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -497.818881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.818881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818881 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.208 local terms energy: -183.430203 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -44.459 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -454.848664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.848664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848664 (E_RNA) where: Base-Base interactions energy: -298.306 where: short stacking energy: -121.735 Base-Backbone interact. energy: -1.359 local terms energy: -155.183657 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -34.118 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -423.323342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.323342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.323342 (E_RNA) where: Base-Base interactions energy: -290.132 where: short stacking energy: -120.893 Base-Backbone interact. energy: -0.132 local terms energy: -133.059089 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.090 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -292.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731905 (E_RNA) where: Base-Base interactions energy: -156.380 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.456 local terms energy: -135.895326 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -15.595 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -282.411293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.411293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.411293 (E_RNA) where: Base-Base interactions energy: -155.460 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.200 local terms energy: -126.751311 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -216.074873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074873 (E_RNA) where: Base-Base interactions energy: -102.118 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.038 local terms energy: -113.918493 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -158.919422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.919422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.919422 (E_RNA) where: Base-Base interactions energy: -61.939 where: short stacking energy: -45.904 Base-Backbone interact. energy: -0.102 local terms energy: -96.878185 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: 7.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -584.738660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738660 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -151.765 Base-Backbone interact. energy: -1.373 local terms energy: -182.179757 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -42.816 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -584.168699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168699 (E_RNA) where: Base-Base interactions energy: -391.567 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.788 local terms energy: -191.814087 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -537.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.736005 (E_RNA) where: Base-Base interactions energy: -368.145 where: short stacking energy: -133.295 Base-Backbone interact. energy: -1.697 local terms energy: -167.894214 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -36.554 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -477.651360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.651360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.651360 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -123.770 Base-Backbone interact. energy: 2.542 local terms energy: -180.212437 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -41.744 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -463.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649945 (E_RNA) where: Base-Base interactions energy: -293.123 where: short stacking energy: -114.512 Base-Backbone interact. energy: 1.786 local terms energy: -172.313399 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -447.528552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.528552 (E_RNA) where: Base-Base interactions energy: -297.477 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.451 local terms energy: -149.601014 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -316.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.429420 (E_RNA) where: Base-Base interactions energy: -169.897 where: short stacking energy: -82.070 Base-Backbone interact. energy: 0.069 local terms energy: -146.601941 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -21.702 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -294.753837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.753837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.753837 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -76.445 Base-Backbone interact. energy: 0.030 local terms energy: -136.456353 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -15.144 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: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -217.179224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.179224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.179224 (E_RNA) where: Base-Base interactions energy: -102.979 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.293 local terms energy: -113.907548 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.607 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -154.729088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.729088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.729088 (E_RNA) where: Base-Base interactions energy: -54.407 where: short stacking energy: -49.845 Base-Backbone interact. energy: -1.849 local terms energy: -98.473211 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -585.756199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.756199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756199 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.442 local terms energy: -184.501604 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -29.552 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: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -582.164093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164093 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.391 local terms energy: -193.594113 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -548.130820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130820 (E_RNA) where: Base-Base interactions energy: -381.956 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.191 local terms energy: -165.982971 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.429 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -462.364443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.364443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364443 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.648 local terms energy: -169.439119 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -28.780 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: 229 Temperature: 1.100000 Total energy: -472.827904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.827904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827904 (E_RNA) where: Base-Base interactions energy: -304.526 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.334 local terms energy: -167.967343 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -44.343 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -416.715376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.715376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.715376 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.764 local terms energy: -151.752058 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -291.573545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.573545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.573545 (E_RNA) where: Base-Base interactions energy: -160.307 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.474 local terms energy: -130.793002 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -293.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467379 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.455 local terms energy: -132.444561 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -181.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.188968 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.814 local terms energy: -109.562949 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -188.550166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.550166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.550166 (E_RNA) where: Base-Base interactions energy: -95.690 where: short stacking energy: -42.577 Base-Backbone interact. energy: 1.200 local terms energy: -94.060089 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: 2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -589.329710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329710 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.740 local terms energy: -188.264436 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -574.762660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762660 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -160.482 Base-Backbone interact. energy: 1.971 local terms energy: -178.416583 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -30.319 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -559.038808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038808 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -141.004 Base-Backbone interact. energy: 0.150 local terms energy: -171.638286 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -479.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062474 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -126.274 Base-Backbone interact. energy: 0.410 local terms energy: -168.167260 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -479.870758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.870758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.870758 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.084 local terms energy: -185.159932 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -425.516426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.516426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.516426 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -118.332 Base-Backbone interact. energy: -1.135 local terms energy: -165.831223 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -308.665466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.665466 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.790 local terms energy: -136.233166 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -17.568 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -282.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.594793 (E_RNA) where: Base-Base interactions energy: -164.910 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.851 local terms energy: -116.833249 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -12.557 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -182.100451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.100451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.100451 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -51.380 Base-Backbone interact. energy: -0.201 local terms energy: -117.451454 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -156.711757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.711757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.711757 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -45.713 Base-Backbone interact. energy: 1.171 local terms energy: -103.415112 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -20.150 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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -589.381519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381519 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -158.249 Base-Backbone interact. energy: -1.347 local terms energy: -188.696100 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -572.374357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374357 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.897 local terms energy: -168.616488 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -552.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403872 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.444 local terms energy: -173.026981 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -517.801107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801107 (E_RNA) where: Base-Base interactions energy: -339.198 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.071 local terms energy: -178.531941 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -47.062 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -453.316952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.316952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.316952 (E_RNA) where: Base-Base interactions energy: -297.354 where: short stacking energy: -115.748 Base-Backbone interact. energy: 0.392 local terms energy: -156.355483 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -426.009438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.009438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009438 (E_RNA) where: Base-Base interactions energy: -277.623 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.399 local terms energy: -147.987602 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -298.107708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.107708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.107708 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.482 local terms energy: -138.496889 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -307.661771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661771 (E_RNA) where: Base-Base interactions energy: -164.025 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.277 local terms energy: -143.359302 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -16.139 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -169.773584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.773584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.773584 (E_RNA) where: Base-Base interactions energy: -49.325 where: short stacking energy: -38.961 Base-Backbone interact. energy: 1.380 local terms energy: -121.828424 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: 3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -155.415548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415548 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -28.395 Base-Backbone interact. energy: 1.438 local terms energy: -119.801371 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -28.596 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: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -589.602787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602787 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -149.123 Base-Backbone interact. energy: -1.866 local terms energy: -182.965925 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.288 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -582.148086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.148086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.148086 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -148.231 Base-Backbone interact. energy: 0.176 local terms energy: -188.969454 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -505.007596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.007596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007596 (E_RNA) where: Base-Base interactions energy: -323.377 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.142 local terms energy: -181.488424 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -522.834754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834754 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.218 local terms energy: -164.743517 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -475.849052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.849052 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -126.933 Base-Backbone interact. energy: -1.753 local terms energy: -160.970351 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -441.397469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.397469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397469 (E_RNA) where: Base-Base interactions energy: -278.260 where: short stacking energy: -119.250 Base-Backbone interact. energy: -1.160 local terms energy: -161.977563 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -310.282459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.282459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.282459 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -87.875 Base-Backbone interact. energy: -1.201 local terms energy: -149.928259 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -298.779779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.779779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.779779 (E_RNA) where: Base-Base interactions energy: -160.417 where: short stacking energy: -85.054 Base-Backbone interact. energy: -0.126 local terms energy: -138.236144 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -170.088384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.088384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.088384 (E_RNA) where: Base-Base interactions energy: -61.837 where: short stacking energy: -37.903 Base-Backbone interact. energy: 1.782 local terms energy: -110.033721 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -156.558248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.558248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.558248 (E_RNA) where: Base-Base interactions energy: -55.377 where: short stacking energy: -44.534 Base-Backbone interact. energy: 2.412 local terms energy: -103.593368 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: 7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -567.533652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533652 (E_RNA) where: Base-Base interactions energy: -386.012 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.497 local terms energy: -181.024699 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -42.509 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: 233 Temperature: 0.950000 Total energy: -586.985074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985074 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -160.904 Base-Backbone interact. energy: 0.500 local terms energy: -176.661104 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -49.000 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: 233 Temperature: 1.000000 Total energy: -520.978525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.978525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978525 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.193 local terms energy: -171.070150 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -529.258983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258983 (E_RNA) where: Base-Base interactions energy: -350.238 where: short stacking energy: -137.517 Base-Backbone interact. energy: -3.703 local terms energy: -175.318071 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -423.764326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.764326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.764326 (E_RNA) where: Base-Base interactions energy: -271.620 where: short stacking energy: -117.114 Base-Backbone interact. energy: 2.475 local terms energy: -154.619339 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -432.399580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.399580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.399580 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -123.191 Base-Backbone interact. energy: -1.507 local terms energy: -150.213110 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -324.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.050659 (E_RNA) where: Base-Base interactions energy: -190.465 where: short stacking energy: -95.160 Base-Backbone interact. energy: -1.263 local terms energy: -132.322884 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -288.941398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.941398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.941398 (E_RNA) where: Base-Base interactions energy: -166.969 where: short stacking energy: -85.865 Base-Backbone interact. energy: 0.298 local terms energy: -122.269949 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -17.045 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -175.978596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.978596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.978596 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.418 local terms energy: -115.239885 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.201 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -163.066260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.066260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.066260 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -44.000 Base-Backbone interact. energy: 1.156 local terms energy: -101.732406 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -604.721109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.721109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721109 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -159.983 Base-Backbone interact. energy: -1.212 local terms energy: -193.408521 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -567.711988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.711988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711988 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -150.337 Base-Backbone interact. energy: 2.715 local terms energy: -185.130267 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -38.697 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -540.507921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507921 (E_RNA) where: Base-Base interactions energy: -356.368 where: short stacking energy: -138.390 Base-Backbone interact. energy: 0.097 local terms energy: -184.236830 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -43.084 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -500.045150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.045150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.045150 (E_RNA) where: Base-Base interactions energy: -319.005 where: short stacking energy: -137.711 Base-Backbone interact. energy: 0.121 local terms energy: -181.161235 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -450.789872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.789872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.789872 (E_RNA) where: Base-Base interactions energy: -285.553 where: short stacking energy: -123.328 Base-Backbone interact. energy: 2.006 local terms energy: -167.242098 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -446.454590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.454590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.454590 (E_RNA) where: Base-Base interactions energy: -286.250 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.286 local terms energy: -159.918032 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -368.009668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.009668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.009668 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.896 local terms energy: -146.219762 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -15.196 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -311.443748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.443748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.443748 (E_RNA) where: Base-Base interactions energy: -180.570 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.186 local terms energy: -130.687205 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -161.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.336016 (E_RNA) where: Base-Base interactions energy: -40.839 where: short stacking energy: -28.547 Base-Backbone interact. energy: -1.006 local terms energy: -119.491653 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -0.568 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -174.872679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.872679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.872679 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.631 local terms energy: -101.382818 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -9.598 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.906604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906604 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.757 local terms energy: -190.022304 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.256 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -562.502361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.502361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.502361 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -162.590 Base-Backbone interact. energy: -1.611 local terms energy: -177.820430 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.142 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: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -557.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590445 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -139.162 Base-Backbone interact. energy: 0.446 local terms energy: -181.264326 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -487.199219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.199219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199219 (E_RNA) where: Base-Base interactions energy: -317.205 where: short stacking energy: -144.334 Base-Backbone interact. energy: -0.132 local terms energy: -169.862148 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -431.594389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.594389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594389 (E_RNA) where: Base-Base interactions energy: -274.939 where: short stacking energy: -124.453 Base-Backbone interact. energy: -1.326 local terms energy: -155.329730 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -33.193 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -408.715337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.715337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.715337 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.486 local terms energy: -154.921464 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -327.718321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.718321 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -75.093 Base-Backbone interact. energy: 2.148 local terms energy: -129.604347 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -283.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944985 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.563 local terms energy: -125.612887 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -164.681481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.681481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.681481 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -56.321 Base-Backbone interact. energy: 1.636 local terms energy: -101.388305 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: 1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -161.122088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.122088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.122088 (E_RNA) where: Base-Base interactions energy: -46.879 where: short stacking energy: -47.353 Base-Backbone interact. energy: -2.095 local terms energy: -112.148642 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.376 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -577.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244727 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -152.033 Base-Backbone interact. energy: -1.305 local terms energy: -196.318151 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -28.163 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: 236 Temperature: 0.950000 Total energy: -579.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618778 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.051 local terms energy: -195.429965 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -553.795548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.795548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795548 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.422 local terms energy: -174.217790 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -39.337 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -474.734470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.734470 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.304 local terms energy: -155.536106 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -430.710260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.710260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.710260 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -118.657 Base-Backbone interact. energy: 0.159 local terms energy: -168.626298 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -432.934659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.934659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.934659 (E_RNA) where: Base-Base interactions energy: -277.572 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.126 local terms energy: -155.236775 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -38.433 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -334.134461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.134461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.134461 (E_RNA) where: Base-Base interactions energy: -180.178 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.431 local terms energy: -153.525086 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -292.368632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.368632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368632 (E_RNA) where: Base-Base interactions energy: -161.191 where: short stacking energy: -83.547 Base-Backbone interact. energy: 0.287 local terms energy: -131.464477 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -168.235167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.235167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.235167 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -50.755 Base-Backbone interact. energy: 0.748 local terms energy: -107.232114 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -161.560597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.560597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.560597 (E_RNA) where: Base-Base interactions energy: -51.009 where: short stacking energy: -42.214 Base-Backbone interact. energy: 0.508 local terms energy: -111.059003 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -0.299 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -583.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.314250 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -154.545 Base-Backbone interact. energy: 0.843 local terms energy: -201.417241 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.831 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817129 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -155.616 Base-Backbone interact. energy: -2.042 local terms energy: -196.438170 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -573.975261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975261 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.676 local terms energy: -183.844311 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -475.157375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157375 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -124.696 Base-Backbone interact. energy: -1.097 local terms energy: -163.425633 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.649 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -421.014104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.014104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.014104 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -115.902 Base-Backbone interact. energy: 0.613 local terms energy: -159.682176 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -32.733 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -418.713178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713178 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -104.749 Base-Backbone interact. energy: -1.422 local terms energy: -163.337814 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -27.363 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -298.306953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.306953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.306953 (E_RNA) where: Base-Base interactions energy: -160.290 where: short stacking energy: -79.902 Base-Backbone interact. energy: 2.112 local terms energy: -140.128640 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -9.734 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -290.342873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.342873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342873 (E_RNA) where: Base-Base interactions energy: -162.344 where: short stacking energy: -70.168 Base-Backbone interact. energy: -1.883 local terms energy: -126.115370 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -12.375 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -168.209761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.209761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.209761 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.177 local terms energy: -117.785066 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.747 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -148.888795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888795 (E_RNA) where: Base-Base interactions energy: -59.808 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.125 local terms energy: -88.955405 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: 8.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -585.518218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518218 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.384 local terms energy: -187.452112 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -48.328 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: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -589.347613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.347613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347613 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.699 local terms energy: -183.780743 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -551.844848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844848 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -132.853 Base-Backbone interact. energy: -1.295 local terms energy: -177.725595 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -492.454398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454398 (E_RNA) where: Base-Base interactions energy: -324.207 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.392 local terms energy: -167.855255 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -450.584420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.584420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.584420 (E_RNA) where: Base-Base interactions energy: -281.298 where: short stacking energy: -131.298 Base-Backbone interact. energy: 1.669 local terms energy: -170.955871 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -401.643138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.643138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643138 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -110.767 Base-Backbone interact. energy: 1.401 local terms energy: -157.839554 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -301.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080078 (E_RNA) where: Base-Base interactions energy: -170.240 where: short stacking energy: -83.052 Base-Backbone interact. energy: -0.178 local terms energy: -130.662018 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.506 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -268.035425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.035425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.035425 (E_RNA) where: Base-Base interactions energy: -153.646 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.237 local terms energy: -114.152619 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.675 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -163.384109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.384109 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -44.946 Base-Backbone interact. energy: 0.571 local terms energy: -103.395352 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -11.801 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -153.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.623144 (E_RNA) where: Base-Base interactions energy: -52.669 where: short stacking energy: -45.893 Base-Backbone interact. energy: -0.326 local terms energy: -100.628014 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -575.916965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916965 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -147.674 Base-Backbone interact. energy: 0.461 local terms energy: -190.853364 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -578.212860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212860 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -142.418 Base-Backbone interact. energy: -1.171 local terms energy: -184.351853 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -574.612115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612115 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.563 local terms energy: -188.521951 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -45.368 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -492.959064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.959064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959064 (E_RNA) where: Base-Base interactions energy: -321.197 where: short stacking energy: -137.243 Base-Backbone interact. energy: 2.011 local terms energy: -173.772620 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -458.564048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.564048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564048 (E_RNA) where: Base-Base interactions energy: -288.523 where: short stacking energy: -130.909 Base-Backbone interact. energy: 0.012 local terms energy: -170.053202 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -393.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.617608 (E_RNA) where: Base-Base interactions energy: -238.382 where: short stacking energy: -102.593 Base-Backbone interact. energy: -0.433 local terms energy: -154.802911 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -19.623 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -287.334220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.334220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334220 (E_RNA) where: Base-Base interactions energy: -162.236 where: short stacking energy: -81.186 Base-Backbone interact. energy: 3.037 local terms energy: -128.136106 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -281.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.797804 (E_RNA) where: Base-Base interactions energy: -155.812 where: short stacking energy: -71.614 Base-Backbone interact. energy: 1.497 local terms energy: -127.482622 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -14.334 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -157.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.250030 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -45.650 Base-Backbone interact. energy: -1.378 local terms energy: -110.221993 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -143.703417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.703417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.703417 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -33.355 Base-Backbone interact. energy: -1.015 local terms energy: -104.130513 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: 15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.997559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.997559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997559 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -161.960 Base-Backbone interact. energy: 0.569 local terms energy: -182.920286 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -48.914 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -556.473548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.473548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.473548 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -149.538 Base-Backbone interact. energy: -1.449 local terms energy: -183.590989 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -573.701111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701111 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -153.081 Base-Backbone interact. energy: -1.358 local terms energy: -175.207528 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -478.658274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658274 (E_RNA) where: Base-Base interactions energy: -300.588 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.369 local terms energy: -177.701356 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -447.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.821327 (E_RNA) where: Base-Base interactions energy: -282.831 where: short stacking energy: -119.588 Base-Backbone interact. energy: 2.794 local terms energy: -167.784344 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -26.265 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -388.585222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585222 (E_RNA) where: Base-Base interactions energy: -238.874 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.052 local terms energy: -149.658836 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -22.637 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -323.261443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.261443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.261443 (E_RNA) where: Base-Base interactions energy: -179.623 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.037 local terms energy: -143.601198 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -19.419 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -299.033678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.033678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.033678 (E_RNA) where: Base-Base interactions energy: -189.157 where: short stacking energy: -82.726 Base-Backbone interact. energy: -2.896 local terms energy: -106.980482 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -10.676 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: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -171.219313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.219313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.219313 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -41.993 Base-Backbone interact. energy: -0.595 local terms energy: -103.237037 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: 5.865 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -155.063909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.063909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.063909 (E_RNA) where: Base-Base interactions energy: -61.903 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.764 local terms energy: -92.396629 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -584.769832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.769832 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.795 local terms energy: -185.195421 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -567.582290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582290 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.810 local terms energy: -186.467586 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -588.398634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.398634 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -164.372 Base-Backbone interact. energy: 0.590 local terms energy: -195.566047 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -30.668 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -452.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663851 (E_RNA) where: Base-Base interactions energy: -287.290 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.231 local terms energy: -165.142975 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -480.796438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.796438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796438 (E_RNA) where: Base-Base interactions energy: -321.470 where: short stacking energy: -132.605 Base-Backbone interact. energy: -1.585 local terms energy: -157.741049 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -32.053 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -385.234251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.234251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234251 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -103.809 Base-Backbone interact. energy: -1.113 local terms energy: -146.399296 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -305.573219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.573219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.573219 (E_RNA) where: Base-Base interactions energy: -167.098 where: short stacking energy: -84.283 Base-Backbone interact. energy: -0.310 local terms energy: -138.165274 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -285.575171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.575171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.575171 (E_RNA) where: Base-Base interactions energy: -159.587 where: short stacking energy: -82.476 Base-Backbone interact. energy: -0.547 local terms energy: -125.440643 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -162.441530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.441530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.441530 (E_RNA) where: Base-Base interactions energy: -56.693 where: short stacking energy: -56.076 Base-Backbone interact. energy: 0.312 local terms energy: -106.060029 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.806 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -156.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.165675 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.850 local terms energy: -105.187577 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -608.368297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368297 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.165 local terms energy: -203.833636 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -566.705765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705765 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -143.028 Base-Backbone interact. energy: -0.958 local terms energy: -177.318876 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -568.697130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697130 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.087 local terms energy: -176.337884 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -461.491258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491258 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.705 local terms energy: -168.805136 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -471.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.430120 (E_RNA) where: Base-Base interactions energy: -300.690 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.559 local terms energy: -170.181114 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -389.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.608179 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -105.666 Base-Backbone interact. energy: 0.638 local terms energy: -156.178272 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -301.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412987 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.728 local terms energy: -123.664554 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -287.938480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.938480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.938480 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -76.649 Base-Backbone interact. energy: -1.299 local terms energy: -132.340399 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -169.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306357 (E_RNA) where: Base-Base interactions energy: -55.345 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.418 local terms energy: -113.542601 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.025 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -154.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.669051 (E_RNA) where: Base-Base interactions energy: -45.865 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.991 local terms energy: -107.812781 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: 4.922 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -573.623355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.623355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623355 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -160.465 Base-Backbone interact. energy: 0.278 local terms energy: -192.859549 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -47.881 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -574.564120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564120 (E_RNA) where: Base-Base interactions energy: -391.872 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.199 local terms energy: -182.492839 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -46.898 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -570.610274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.610274 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.594 local terms energy: -189.333837 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.395 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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -485.769555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.769555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.769555 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -128.909 Base-Backbone interact. energy: 0.296 local terms energy: -178.074549 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -27.536 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -448.662061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.662061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.662061 (E_RNA) where: Base-Base interactions energy: -285.278 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.984 local terms energy: -162.400425 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -37.566 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -319.946647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.946647 (E_RNA) where: Base-Base interactions energy: -184.657 where: short stacking energy: -82.678 Base-Backbone interact. energy: -1.116 local terms energy: -134.173337 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -373.580315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.580315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.580315 (E_RNA) where: Base-Base interactions energy: -223.677 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.406 local terms energy: -149.497139 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -22.196 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -281.198518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.198518 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.502 local terms energy: -125.563607 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -153.275421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.275421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.275421 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.607 local terms energy: -96.262638 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -154.429270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.429270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.429270 (E_RNA) where: Base-Base interactions energy: -65.185 where: short stacking energy: -33.995 Base-Backbone interact. energy: 0.161 local terms energy: -89.404702 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: 6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -575.650918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.650918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650918 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -158.697 Base-Backbone interact. energy: -1.987 local terms energy: -194.775477 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -25.602 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -585.713688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713688 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -154.250 Base-Backbone interact. energy: 0.902 local terms energy: -190.963883 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.672 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -563.781415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.781415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.781415 (E_RNA) where: Base-Base interactions energy: -389.405 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.849 local terms energy: -173.527048 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -25.474 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: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -488.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756655 (E_RNA) where: Base-Base interactions energy: -322.356 where: short stacking energy: -135.143 Base-Backbone interact. energy: 0.371 local terms energy: -166.771681 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -441.252799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.252799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.252799 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.165 local terms energy: -171.953980 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -339.742809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.742809 (E_RNA) where: Base-Base interactions energy: -213.153 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.268 local terms energy: -126.321788 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -19.008 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -357.582445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.582445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.582445 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.393 local terms energy: -140.229140 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -11.413 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: 244 Temperature: 1.250000 Total energy: -284.394121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.394121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.394121 (E_RNA) where: Base-Base interactions energy: -148.117 where: short stacking energy: -77.265 Base-Backbone interact. energy: -0.455 local terms energy: -135.822300 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -15.721 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -221.957598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.957598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.957598 (E_RNA) where: Base-Base interactions energy: -94.358 where: short stacking energy: -50.240 Base-Backbone interact. energy: 0.089 local terms energy: -127.688759 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -171.074429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.074429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.074429 (E_RNA) where: Base-Base interactions energy: -77.189 where: short stacking energy: -47.833 Base-Backbone interact. energy: 0.757 local terms energy: -94.642743 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -9.911 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.726964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726964 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -155.394 Base-Backbone interact. energy: 1.025 local terms energy: -185.909133 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -597.299071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299071 (E_RNA) where: Base-Base interactions energy: -403.121 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.630 local terms energy: -193.548576 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -53.750 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -550.657348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.657348 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -149.305 Base-Backbone interact. energy: -1.220 local terms energy: -176.770992 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -40.559 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -472.656485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.656485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.656485 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.147 local terms energy: -166.706800 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -446.167194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.167194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167194 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.473 local terms energy: -174.273491 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -295.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.556274 (E_RNA) where: Base-Base interactions energy: -166.104 where: short stacking energy: -72.780 Base-Backbone interact. energy: -1.418 local terms energy: -128.034783 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -260.881724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.881724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.881724 (E_RNA) where: Base-Base interactions energy: -134.335 where: short stacking energy: -52.680 Base-Backbone interact. energy: -1.294 local terms energy: -125.252108 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -278.340232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.340232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.340232 (E_RNA) where: Base-Base interactions energy: -155.149 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.420 local terms energy: -122.770760 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -229.795417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.795417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.795417 (E_RNA) where: Base-Base interactions energy: -105.583 where: short stacking energy: -60.417 Base-Backbone interact. energy: -0.913 local terms energy: -123.299321 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -169.977440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.977440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.977440 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -34.820 Base-Backbone interact. energy: 3.148 local terms energy: -104.337240 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -591.619976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619976 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.742 local terms energy: -188.407548 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -53.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -577.048468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048468 (E_RNA) where: Base-Base interactions energy: -388.328 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.327 local terms energy: -188.394051 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -560.491436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.491436 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -134.775 Base-Backbone interact. energy: -1.181 local terms energy: -175.408196 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -43.783 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -483.350480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.350480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.350480 (E_RNA) where: Base-Base interactions energy: -311.795 where: short stacking energy: -132.655 Base-Backbone interact. energy: -0.430 local terms energy: -171.125692 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -445.665430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.665430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.665430 (E_RNA) where: Base-Base interactions energy: -289.020 where: short stacking energy: -129.042 Base-Backbone interact. energy: 0.110 local terms energy: -156.755152 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -318.524613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.524613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.524613 (E_RNA) where: Base-Base interactions energy: -172.080 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.216 local terms energy: -146.228159 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -290.320613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.320613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.320613 (E_RNA) where: Base-Base interactions energy: -166.898 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.447 local terms energy: -122.975696 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -291.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.144665 (E_RNA) where: Base-Base interactions energy: -171.945 where: short stacking energy: -87.221 Base-Backbone interact. energy: -0.485 local terms energy: -118.715088 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -21.305 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -194.186527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.186527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.186527 (E_RNA) where: Base-Base interactions energy: -86.423 where: short stacking energy: -52.880 Base-Backbone interact. energy: -0.005 local terms energy: -107.758706 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -173.854093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.854093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.854093 (E_RNA) where: Base-Base interactions energy: -91.300 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.662 local terms energy: -81.892360 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -2.827 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122876 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.277 local terms energy: -200.440974 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -54.901 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -563.662074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662074 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -157.656 Base-Backbone interact. energy: 0.282 local terms energy: -185.911890 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -570.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833714 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -149.211 Base-Backbone interact. energy: -1.376 local terms energy: -171.109845 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -478.787253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.787253 (E_RNA) where: Base-Base interactions energy: -305.753 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.580 local terms energy: -172.453565 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -36.069 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -485.484692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484692 (E_RNA) where: Base-Base interactions energy: -322.158 where: short stacking energy: -142.528 Base-Backbone interact. energy: -1.343 local terms energy: -161.982785 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -321.881436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.881436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.881436 (E_RNA) where: Base-Base interactions energy: -168.376 where: short stacking energy: -78.849 Base-Backbone interact. energy: 1.637 local terms energy: -155.141768 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -14.618 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -313.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.828988 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -84.493 Base-Backbone interact. energy: -1.515 local terms energy: -137.260471 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -16.247 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -277.071618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.071618 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -73.689 Base-Backbone interact. energy: 0.191 local terms energy: -127.018829 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -9.911 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: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -208.006093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006093 (E_RNA) where: Base-Base interactions energy: -92.584 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.630 local terms energy: -114.792687 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -13.063 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -164.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.300726 (E_RNA) where: Base-Base interactions energy: -67.692 where: short stacking energy: -48.753 Base-Backbone interact. energy: 0.676 local terms energy: -97.284371 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -572.369505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369505 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.805 local terms energy: -186.249994 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -578.553930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553930 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -157.732 Base-Backbone interact. energy: 0.123 local terms energy: -184.241893 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -559.000051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000051 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -139.623 Base-Backbone interact. energy: -1.083 local terms energy: -169.214051 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.100 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -484.194414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.194414 (E_RNA) where: Base-Base interactions energy: -314.233 where: short stacking energy: -130.910 Base-Backbone interact. energy: -1.103 local terms energy: -168.858444 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -479.586940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.586940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.586940 (E_RNA) where: Base-Base interactions energy: -322.994 where: short stacking energy: -128.537 Base-Backbone interact. energy: 0.733 local terms energy: -157.325977 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -45.007 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: 248 Temperature: 1.150000 Total energy: -311.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862153 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.727 local terms energy: -147.432378 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -315.853850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.853850 (E_RNA) where: Base-Base interactions energy: -178.384 where: short stacking energy: -86.885 Base-Backbone interact. energy: -1.101 local terms energy: -136.368547 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -276.774682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.774682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.774682 (E_RNA) where: Base-Base interactions energy: -154.602 where: short stacking energy: -79.299 Base-Backbone interact. energy: -1.522 local terms energy: -120.650829 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -178.313968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.313968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.313968 (E_RNA) where: Base-Base interactions energy: -66.112 where: short stacking energy: -55.397 Base-Backbone interact. energy: -1.010 local terms energy: -111.191934 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -144.923768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.923768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.923768 (E_RNA) where: Base-Base interactions energy: -52.227 where: short stacking energy: -43.772 Base-Backbone interact. energy: 0.376 local terms energy: -93.072872 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: 6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -579.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840791 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.624 local terms energy: -192.454773 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -582.396944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396944 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -167.140 Base-Backbone interact. energy: 2.719 local terms energy: -193.531517 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -564.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622469 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -143.818 Base-Backbone interact. energy: -1.205 local terms energy: -186.101863 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -490.010174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.010174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.010174 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.846 local terms energy: -159.943686 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -39.666 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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -471.912642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.912642 (E_RNA) where: Base-Base interactions energy: -302.354 where: short stacking energy: -126.795 Base-Backbone interact. energy: -1.071 local terms energy: -168.487301 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -311.720432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720432 (E_RNA) where: Base-Base interactions energy: -160.759 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.187 local terms energy: -150.774499 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -295.095333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.095333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.095333 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.236 local terms energy: -129.879503 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -20.965 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -224.736129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.736129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.736129 (E_RNA) where: Base-Base interactions energy: -107.283 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.475 local terms energy: -116.978166 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -152.942224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.942224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.942224 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.902 local terms energy: -77.128277 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: 11.896 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: 249 Temperature: 1.350000 Total energy: -152.375767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.375767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.375767 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -36.620 Base-Backbone interact. energy: 1.279 local terms energy: -113.055269 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.305 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: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.429718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.429718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429718 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -168.436 Base-Backbone interact. energy: -1.439 local terms energy: -197.613978 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -58.086 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -563.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013918 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.371 local terms energy: -181.023709 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.242275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242275 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.751 local terms energy: -171.890262 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -489.516526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.516526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.516526 (E_RNA) where: Base-Base interactions energy: -315.747 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.609 local terms energy: -173.159837 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -35.953 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -464.701676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.701676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.701676 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.420 local terms energy: -168.962463 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -313.095108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095108 (E_RNA) where: Base-Base interactions energy: -172.533 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.271 local terms energy: -140.291097 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -306.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235210 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.919 local terms energy: -147.945955 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -258.402218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.402218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.402218 (E_RNA) where: Base-Base interactions energy: -121.256 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.107 local terms energy: -137.039277 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.735 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -160.725831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.725831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.725831 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.865 local terms energy: -103.758151 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -154.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471950 (E_RNA) where: Base-Base interactions energy: -54.619 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.822 local terms energy: -99.030978 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -587.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935635 (E_RNA) where: Base-Base interactions energy: -383.479 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.708 local terms energy: -203.748285 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -571.451287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451287 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -148.235 Base-Backbone interact. energy: 0.454 local terms energy: -182.170431 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -44.987 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -545.815670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815670 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.153 local terms energy: -173.579598 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -45.774 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -489.015293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.015293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015293 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.079 local terms energy: -168.911445 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -447.968134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.968134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968134 (E_RNA) where: Base-Base interactions energy: -285.000 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.776 local terms energy: -162.191489 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -312.754590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.754590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.754590 (E_RNA) where: Base-Base interactions energy: -162.792 where: short stacking energy: -82.004 Base-Backbone interact. energy: 1.755 local terms energy: -151.717940 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -20.562 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -301.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.922135 (E_RNA) where: Base-Base interactions energy: -179.576 where: short stacking energy: -90.293 Base-Backbone interact. energy: -0.022 local terms energy: -122.323942 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -16.056 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: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -258.896441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.896441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.896441 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -61.993 Base-Backbone interact. energy: 1.884 local terms energy: -120.679181 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -184.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.082645 (E_RNA) where: Base-Base interactions energy: -78.527 where: short stacking energy: -54.532 Base-Backbone interact. energy: -0.501 local terms energy: -105.055438 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -157.200930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.200930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.200930 (E_RNA) where: Base-Base interactions energy: -55.104 where: short stacking energy: -50.658 Base-Backbone interact. energy: -1.581 local terms energy: -100.516299 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -582.844459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844459 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -161.409 Base-Backbone interact. energy: -2.253 local terms energy: -191.629369 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -43.494 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -567.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525911 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -141.272 Base-Backbone interact. energy: 0.169 local terms energy: -171.506929 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -550.160252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160252 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.441 local terms energy: -177.546504 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -491.528639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.528639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528639 (E_RNA) where: Base-Base interactions energy: -321.052 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.150 local terms energy: -170.326391 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.771 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -450.786889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.786889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.786889 (E_RNA) where: Base-Base interactions energy: -277.043 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.901 local terms energy: -172.842829 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -307.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.594259 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -84.859 Base-Backbone interact. energy: 0.580 local terms energy: -142.790990 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -20.296 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -295.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.885569 (E_RNA) where: Base-Base interactions energy: -153.237 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.731 local terms energy: -141.917491 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -288.245933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.245933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.245933 (E_RNA) where: Base-Base interactions energy: -150.807 where: short stacking energy: -71.880 Base-Backbone interact. energy: 0.080 local terms energy: -137.518445 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -17.483 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -213.275161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.275161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.275161 (E_RNA) where: Base-Base interactions energy: -109.200 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.270 local terms energy: -103.805058 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -154.665747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.665747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.665747 (E_RNA) where: Base-Base interactions energy: -54.166 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.444 local terms energy: -100.055078 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -583.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.955821 (E_RNA) where: Base-Base interactions energy: -392.768 where: short stacking energy: -166.363 Base-Backbone interact. energy: 0.419 local terms energy: -191.607549 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -550.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101184 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -152.020 Base-Backbone interact. energy: 0.098 local terms energy: -183.354859 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -540.657821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657821 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -141.163 Base-Backbone interact. energy: -1.010 local terms energy: -174.668428 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -23.518 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -514.597576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.597576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597576 (E_RNA) where: Base-Base interactions energy: -337.405 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.284 local terms energy: -176.908629 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -44.413 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -481.264366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264366 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.824 local terms energy: -175.519634 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -317.632609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632609 (E_RNA) where: Base-Base interactions energy: -180.981 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.558 local terms energy: -136.093362 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -278.934834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.934834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.934834 (E_RNA) where: Base-Base interactions energy: -151.327 where: short stacking energy: -83.187 Base-Backbone interact. energy: -1.008 local terms energy: -126.599407 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -12.755 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: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -278.653338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.653338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.653338 (E_RNA) where: Base-Base interactions energy: -148.382 where: short stacking energy: -71.243 Base-Backbone interact. energy: -0.676 local terms energy: -129.595178 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -175.799791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.799791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.799791 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -47.016 Base-Backbone interact. energy: -0.674 local terms energy: -109.427867 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -157.255444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255444 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.503 local terms energy: -110.945510 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: 1.346 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -592.670304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670304 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.428 local terms energy: -202.283308 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -565.165805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165805 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -142.511 Base-Backbone interact. energy: 1.277 local terms energy: -192.544926 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -39.442 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -563.164736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164736 (E_RNA) where: Base-Base interactions energy: -375.351 where: short stacking energy: -142.703 Base-Backbone interact. energy: -2.139 local terms energy: -185.674831 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -506.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310397 (E_RNA) where: Base-Base interactions energy: -331.926 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.337 local terms energy: -174.047936 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -483.202122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.202122 (E_RNA) where: Base-Base interactions energy: -312.370 where: short stacking energy: -142.339 Base-Backbone interact. energy: -0.201 local terms energy: -170.631153 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -310.311460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.311460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.311460 (E_RNA) where: Base-Base interactions energy: -173.121 where: short stacking energy: -88.732 Base-Backbone interact. energy: -1.409 local terms energy: -135.781629 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -13.517 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: 254 Temperature: 1.200000 Total energy: -312.596612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.596612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.596612 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.313 local terms energy: -128.678393 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.887 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -257.125552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.125552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.125552 (E_RNA) where: Base-Base interactions energy: -138.595 where: short stacking energy: -70.839 Base-Backbone interact. energy: 0.004 local terms energy: -118.534406 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -167.258294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.258294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.258294 (E_RNA) where: Base-Base interactions energy: -63.941 where: short stacking energy: -48.170 Base-Backbone interact. energy: -0.494 local terms energy: -102.824056 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -169.683330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.683330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.683330 (E_RNA) where: Base-Base interactions energy: -71.753 where: short stacking energy: -52.609 Base-Backbone interact. energy: 0.061 local terms energy: -97.991375 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986106 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.473 local terms energy: -194.375490 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -561.876475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876475 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -163.100 Base-Backbone interact. energy: 0.150 local terms energy: -185.635282 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -546.994359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.994359 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.658 local terms energy: -183.688977 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -496.643137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.643137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.643137 (E_RNA) where: Base-Base interactions energy: -333.129 where: short stacking energy: -139.900 Base-Backbone interact. energy: 0.073 local terms energy: -163.586287 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -465.419753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.419753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419753 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.045 local terms energy: -171.236110 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.168 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -304.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.722530 (E_RNA) where: Base-Base interactions energy: -180.936 where: short stacking energy: -61.489 Base-Backbone interact. energy: 0.034 local terms energy: -123.821285 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -17.051 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -284.188588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.188588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.188588 (E_RNA) where: Base-Base interactions energy: -148.797 where: short stacking energy: -70.901 Base-Backbone interact. energy: -0.389 local terms energy: -135.003013 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -280.440461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.440461 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -66.501 Base-Backbone interact. energy: -3.051 local terms energy: -125.754875 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -164.665986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.665986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.665986 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -35.112 Base-Backbone interact. energy: -0.993 local terms energy: -124.532911 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: 1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -172.249560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249560 (E_RNA) where: Base-Base interactions energy: -41.977 where: short stacking energy: -38.793 Base-Backbone interact. energy: 0.545 local terms energy: -130.818266 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -7.273 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -578.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491869 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -158.866 Base-Backbone interact. energy: 0.059 local terms energy: -191.620987 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.651968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651968 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -148.576 Base-Backbone interact. energy: 0.311 local terms energy: -198.433918 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -514.639793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639793 (E_RNA) where: Base-Base interactions energy: -338.779 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.239 local terms energy: -175.621760 where: bonds (distance) C4'-P energy: -34.016 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -46.177 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -544.651986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.651986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651986 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -143.579 Base-Backbone interact. energy: -1.628 local terms energy: -190.433788 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -460.604243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.604243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.604243 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.249 local terms energy: -181.813484 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -309.579060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.579060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.579060 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -80.672 Base-Backbone interact. energy: 0.494 local terms energy: -126.114282 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -16.681 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -355.739499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.739499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.739499 (E_RNA) where: Base-Base interactions energy: -212.034 where: short stacking energy: -90.372 Base-Backbone interact. energy: 0.003 local terms energy: -143.708192 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -18.058 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -267.985362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.985362 (E_RNA) where: Base-Base interactions energy: -137.605 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.695 local terms energy: -129.684764 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -185.375274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.375274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.375274 (E_RNA) where: Base-Base interactions energy: -81.847 where: short stacking energy: -40.609 Base-Backbone interact. energy: -0.775 local terms energy: -102.753455 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -150.523614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.523614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.523614 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.720 local terms energy: -109.837414 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: 4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -582.999194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999194 (E_RNA) where: Base-Base interactions energy: -382.877 where: short stacking energy: -155.045 Base-Backbone interact. energy: -1.128 local terms energy: -198.993612 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -576.082920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082920 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.861 local terms energy: -188.103474 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -25.231 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: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -506.368612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.368612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368612 (E_RNA) where: Base-Base interactions energy: -322.400 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.184 local terms energy: -183.784626 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -45.616 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -548.140792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.140792 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.273 local terms energy: -170.438517 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -477.895758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.895758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.895758 (E_RNA) where: Base-Base interactions energy: -313.026 where: short stacking energy: -133.118 Base-Backbone interact. energy: 0.399 local terms energy: -165.268805 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -36.166 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -331.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.641608 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -86.170 Base-Backbone interact. energy: -1.574 local terms energy: -140.161014 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -296.443385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.443385 (E_RNA) where: Base-Base interactions energy: -175.713 where: short stacking energy: -76.486 Base-Backbone interact. energy: -0.359 local terms energy: -120.370846 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -268.980026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.980026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.980026 (E_RNA) where: Base-Base interactions energy: -133.059 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.369 local terms energy: -135.551706 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.895 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -156.073883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.073883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.073883 (E_RNA) where: Base-Base interactions energy: -56.130 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.647 local terms energy: -99.296829 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -158.062655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.062655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.062655 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -44.084 Base-Backbone interact. energy: -2.585 local terms energy: -102.561745 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: 1.303 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -578.769148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769148 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.155 local terms energy: -183.054653 where: bonds (distance) C4'-P energy: -34.811 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -563.035347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035347 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.333 local terms energy: -177.062247 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -555.262101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262101 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.500 local terms energy: -182.243027 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -482.806266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.806266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.806266 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.498 local terms energy: -175.867533 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -442.324140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.324140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.324140 (E_RNA) where: Base-Base interactions energy: -286.389 where: short stacking energy: -122.413 Base-Backbone interact. energy: 2.422 local terms energy: -158.357142 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -326.684469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684469 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.328 local terms energy: -145.526428 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -353.437044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.437044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437044 (E_RNA) where: Base-Base interactions energy: -219.267 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.521 local terms energy: -133.649243 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -277.240455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.240455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.240455 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -76.408 Base-Backbone interact. energy: 2.306 local terms energy: -122.482731 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -6.919 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -161.816265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.816265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.816265 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -37.309 Base-Backbone interact. energy: 1.443 local terms energy: -112.902334 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: 0.540 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -168.159608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.159608 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -40.010 Base-Backbone interact. energy: -2.566 local terms energy: -117.191451 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -575.722046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722046 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.146 local terms energy: -175.082455 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -567.961438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961438 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.113 local terms energy: -181.645660 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -555.615287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.615287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615287 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -154.362 Base-Backbone interact. energy: 0.288 local terms energy: -197.091749 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -470.100902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.100902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.100902 (E_RNA) where: Base-Base interactions energy: -299.250 where: short stacking energy: -120.834 Base-Backbone interact. energy: -1.085 local terms energy: -169.765839 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -452.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386415 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.468 local terms energy: -155.482611 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -41.368 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: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -415.591276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.591276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.591276 (E_RNA) where: Base-Base interactions energy: -255.526 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.545 local terms energy: -159.520025 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -33.636 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -297.988020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.988020 (E_RNA) where: Base-Base interactions energy: -175.808 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.428 local terms energy: -121.752743 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -14.205 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -287.645449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.645449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.645449 (E_RNA) where: Base-Base interactions energy: -171.333 where: short stacking energy: -70.540 Base-Backbone interact. energy: -1.249 local terms energy: -115.064007 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -153.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250815 (E_RNA) where: Base-Base interactions energy: -51.582 where: short stacking energy: -51.249 Base-Backbone interact. energy: 2.991 local terms energy: -104.659697 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -214.501237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.501237 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -60.201 Base-Backbone interact. energy: 2.790 local terms energy: -112.965612 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -3.906 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -584.952613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952613 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.128 local terms energy: -188.035966 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -577.809411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.809411 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.537 local terms energy: -187.837257 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -43.277 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -557.020853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020853 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.878 local terms energy: -176.921267 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -482.745158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745158 (E_RNA) where: Base-Base interactions energy: -316.434 where: short stacking energy: -127.774 Base-Backbone interact. energy: -1.137 local terms energy: -165.174265 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -35.221 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -457.500132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.500132 (E_RNA) where: Base-Base interactions energy: -295.310 where: short stacking energy: -120.958 Base-Backbone interact. energy: 0.922 local terms energy: -163.112841 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -438.284511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.284511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284511 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.260 local terms energy: -165.127796 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -305.346995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.346995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.346995 (E_RNA) where: Base-Base interactions energy: -166.350 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.816 local terms energy: -138.181049 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -290.749589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.749589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.749589 (E_RNA) where: Base-Base interactions energy: -157.632 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.734 local terms energy: -132.383624 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -8.698 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -223.866393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.866393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.866393 (E_RNA) where: Base-Base interactions energy: -120.218 where: short stacking energy: -58.995 Base-Backbone interact. energy: 0.278 local terms energy: -103.927060 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -165.472336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.472336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.472336 (E_RNA) where: Base-Base interactions energy: -57.273 where: short stacking energy: -54.991 Base-Backbone interact. energy: 1.426 local terms energy: -109.625672 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -10.573 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: 261 Temperature: 0.900000 Total energy: -583.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786352 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.048 local terms energy: -196.622588 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -50.960 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -570.807193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807193 (E_RNA) where: Base-Base interactions energy: -379.410 where: short stacking energy: -148.273 Base-Backbone interact. energy: 0.790 local terms energy: -192.186958 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -568.757964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757964 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -146.405 Base-Backbone interact. energy: -1.037 local terms energy: -171.954124 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -491.793697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.793697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793697 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -137.393 Base-Backbone interact. energy: 2.328 local terms energy: -188.117798 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -39.323 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -457.431917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.431917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.431917 (E_RNA) where: Base-Base interactions energy: -287.061 where: short stacking energy: -125.204 Base-Backbone interact. energy: -1.414 local terms energy: -168.957241 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -463.955349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.955349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.955349 (E_RNA) where: Base-Base interactions energy: -298.348 where: short stacking energy: -129.499 Base-Backbone interact. energy: 0.160 local terms energy: -165.767763 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.501 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -303.401534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.401534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.401534 (E_RNA) where: Base-Base interactions energy: -162.498 where: short stacking energy: -75.970 Base-Backbone interact. energy: -0.142 local terms energy: -140.762144 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -226.701181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.701181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.701181 (E_RNA) where: Base-Base interactions energy: -111.520 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.484 local terms energy: -114.696720 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -272.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.503304 (E_RNA) where: Base-Base interactions energy: -154.332 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.300 local terms energy: -117.870999 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -168.681651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.681651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.681651 (E_RNA) where: Base-Base interactions energy: -70.756 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.597 local terms energy: -97.328464 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -597.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047467 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -165.817 Base-Backbone interact. energy: -1.025 local terms energy: -197.592582 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -577.055054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055054 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -158.243 Base-Backbone interact. energy: 1.957 local terms energy: -184.967656 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -32.849 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -568.807450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807450 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -137.740 Base-Backbone interact. energy: -1.613 local terms energy: -182.612283 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -519.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970532 (E_RNA) where: Base-Base interactions energy: -347.102 where: short stacking energy: -160.308 Base-Backbone interact. energy: -1.199 local terms energy: -171.669588 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -47.729 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: 262 Temperature: 1.100000 Total energy: -449.137273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.137273 (E_RNA) where: Base-Base interactions energy: -289.095 where: short stacking energy: -126.798 Base-Backbone interact. energy: -1.955 local terms energy: -158.087675 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -29.099 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -434.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.177694 (E_RNA) where: Base-Base interactions energy: -278.751 where: short stacking energy: -118.799 Base-Backbone interact. energy: -0.751 local terms energy: -154.675218 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -41.195 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -333.024304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.024304 (E_RNA) where: Base-Base interactions energy: -174.570 where: short stacking energy: -96.202 Base-Backbone interact. energy: -0.454 local terms energy: -157.999867 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -249.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.694365 (E_RNA) where: Base-Base interactions energy: -117.856 where: short stacking energy: -69.131 Base-Backbone interact. energy: -1.649 local terms energy: -130.188814 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -289.538198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.538198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.538198 (E_RNA) where: Base-Base interactions energy: -169.098 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.539 local terms energy: -119.900691 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -167.775794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.775794 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -46.042 Base-Backbone interact. energy: 0.052 local terms energy: -102.614511 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -615.802788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.802788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.802788 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.257 local terms energy: -188.090332 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -556.988590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.988590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988590 (E_RNA) where: Base-Base interactions energy: -368.908 where: short stacking energy: -155.865 Base-Backbone interact. energy: -2.580 local terms energy: -185.500462 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -46.603 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -563.336326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336326 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.731 local terms energy: -181.147674 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.770 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: 263 Temperature: 1.050000 Total energy: -509.643841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643841 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -134.739 Base-Backbone interact. energy: -1.541 local terms energy: -176.114730 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -447.887042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.887042 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.019 local terms energy: -159.320262 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -20.485 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: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -440.708038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.708038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.708038 (E_RNA) where: Base-Base interactions energy: -288.317 where: short stacking energy: -115.545 Base-Backbone interact. energy: 0.122 local terms energy: -152.512527 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -318.652607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.652607 (E_RNA) where: Base-Base interactions energy: -191.191 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.802 local terms energy: -126.659743 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -276.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.649288 (E_RNA) where: Base-Base interactions energy: -154.110 where: short stacking energy: -64.542 Base-Backbone interact. energy: 0.464 local terms energy: -123.002657 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -13.445 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -219.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.372895 (E_RNA) where: Base-Base interactions energy: -111.253 where: short stacking energy: -63.024 Base-Backbone interact. energy: -1.398 local terms energy: -106.722345 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -180.555134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.555134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.555134 (E_RNA) where: Base-Base interactions energy: -83.554 where: short stacking energy: -50.158 Base-Backbone interact. energy: 3.479 local terms energy: -100.479677 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.678 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.626800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626800 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -150.522 Base-Backbone interact. energy: 0.327 local terms energy: -192.234636 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -46.006 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -569.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498615 (E_RNA) where: Base-Base interactions energy: -378.812 where: short stacking energy: -159.679 Base-Backbone interact. energy: -1.122 local terms energy: -189.564977 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -24.477 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -562.145258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.145258 (E_RNA) where: Base-Base interactions energy: -378.181 where: short stacking energy: -134.981 Base-Backbone interact. energy: -1.022 local terms energy: -182.942852 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -28.796 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: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -491.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444170 (E_RNA) where: Base-Base interactions energy: -311.998 where: short stacking energy: -135.183 Base-Backbone interact. energy: -0.565 local terms energy: -178.880819 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -28.674 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -456.171964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.171964 (E_RNA) where: Base-Base interactions energy: -285.935 where: short stacking energy: -127.188 Base-Backbone interact. energy: 2.197 local terms energy: -172.433765 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -42.302 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -438.693069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.693069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.693069 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.318 local terms energy: -161.823724 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -34.156 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: 264 Temperature: 1.200000 Total energy: -295.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.418924 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -66.739 Base-Backbone interact. energy: -3.471 local terms energy: -107.747217 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -5.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -315.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019943 (E_RNA) where: Base-Base interactions energy: -189.828 where: short stacking energy: -74.696 Base-Backbone interact. energy: -0.771 local terms energy: -124.420867 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -190.816799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.816799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.816799 (E_RNA) where: Base-Base interactions energy: -86.847 where: short stacking energy: -51.433 Base-Backbone interact. energy: 0.474 local terms energy: -104.443732 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: 7.180 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -252.220260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.220260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.220260 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -76.862 Base-Backbone interact. energy: -1.205 local terms energy: -96.018318 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -10.088 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -596.055875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055875 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -151.511 Base-Backbone interact. energy: -1.159 local terms energy: -182.304978 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -574.323147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323147 (E_RNA) where: Base-Base interactions energy: -390.873 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.535 local terms energy: -182.915855 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -48.826 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -561.786539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786539 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.419 local terms energy: -177.815960 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -487.988359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.988359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.988359 (E_RNA) where: Base-Base interactions energy: -316.178 where: short stacking energy: -119.779 Base-Backbone interact. energy: -2.074 local terms energy: -169.736731 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -40.268 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -454.508601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508601 (E_RNA) where: Base-Base interactions energy: -304.556 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.967 local terms energy: -148.985453 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -436.444485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.444485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.444485 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -127.047 Base-Backbone interact. energy: 0.524 local terms energy: -171.574550 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -318.380980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.380980 (E_RNA) where: Base-Base interactions energy: -185.855 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.412 local terms energy: -132.114080 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -285.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.547727 (E_RNA) where: Base-Base interactions energy: -157.056 where: short stacking energy: -78.440 Base-Backbone interact. energy: -2.239 local terms energy: -126.253073 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -174.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.021940 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -45.430 Base-Backbone interact. energy: -1.554 local terms energy: -118.223637 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -267.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.701700 (E_RNA) where: Base-Base interactions energy: -143.203 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.067 local terms energy: -124.431451 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.882718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882718 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.579 local terms energy: -193.194280 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -576.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547471 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -152.087 Base-Backbone interact. energy: -1.257 local terms energy: -181.101590 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.744 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -563.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607067 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.229 local terms energy: -186.474501 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -478.814479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814479 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -127.636 Base-Backbone interact. energy: -0.013 local terms energy: -171.284122 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -474.954057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954057 (E_RNA) where: Base-Base interactions energy: -296.573 where: short stacking energy: -130.426 Base-Backbone interact. energy: 0.156 local terms energy: -178.537188 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -423.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140845 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.895 local terms energy: -160.942388 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -38.912 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -299.097504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.097504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.097504 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.263 local terms energy: -135.018534 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -18.369 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -288.333384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333384 (E_RNA) where: Base-Base interactions energy: -179.518 where: short stacking energy: -62.158 Base-Backbone interact. energy: -1.132 local terms energy: -107.683213 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -264.811141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.811141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.811141 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.116 local terms energy: -121.116975 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -14.062 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -164.991220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.991220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.991220 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -42.422 Base-Backbone interact. energy: -1.095 local terms energy: -116.863023 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: 6.122 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.432400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.432400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432400 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.152 local terms energy: -192.427441 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -47.832 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -568.510987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.510987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510987 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.078 local terms energy: -181.916559 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -554.842692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842692 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.576 local terms energy: -173.469043 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -40.485 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -487.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931782 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.127 local terms energy: -164.157668 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -461.698109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.698109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.698109 (E_RNA) where: Base-Base interactions energy: -287.344 where: short stacking energy: -120.253 Base-Backbone interact. energy: -1.105 local terms energy: -173.248928 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -391.728324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.728324 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.649 local terms energy: -151.580005 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -290.164931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.164931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.164931 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -84.154 Base-Backbone interact. energy: 0.164 local terms energy: -136.422825 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -284.682024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.682024 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.088 local terms energy: -135.079085 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -11.126 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: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -273.265795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.265795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.265795 (E_RNA) where: Base-Base interactions energy: -146.608 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.684 local terms energy: -125.973567 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -189.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.356844 (E_RNA) where: Base-Base interactions energy: -90.129 where: short stacking energy: -53.382 Base-Backbone interact. energy: 1.772 local terms energy: -101.000127 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -587.540754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540754 (E_RNA) where: Base-Base interactions energy: -387.126 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.882 local terms energy: -199.532391 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -567.067497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067497 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -153.608 Base-Backbone interact. energy: 0.316 local terms energy: -199.081920 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -53.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -550.205136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205136 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -141.413 Base-Backbone interact. energy: -0.501 local terms energy: -170.002136 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -473.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370550 (E_RNA) where: Base-Base interactions energy: -314.318 where: short stacking energy: -126.736 Base-Backbone interact. energy: 1.791 local terms energy: -160.843192 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -33.284 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -472.215940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.215940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.215940 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.106 local terms energy: -167.603714 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -46.100 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: 268 Temperature: 1.150000 Total energy: -371.892586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.892586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.892586 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -107.089 Base-Backbone interact. energy: 1.086 local terms energy: -143.839654 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -295.219929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.219929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.219929 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.433 local terms energy: -131.400396 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -288.995543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.995543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.995543 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.280 local terms energy: -133.204678 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -275.010047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.010047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.010047 (E_RNA) where: Base-Base interactions energy: -145.031 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.240 local terms energy: -129.738276 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -14.984 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -214.703325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.703325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.703325 (E_RNA) where: Base-Base interactions energy: -92.856 where: short stacking energy: -61.726 Base-Backbone interact. energy: -0.335 local terms energy: -121.512213 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -12.576 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: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.839033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839033 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.542 local terms energy: -187.866289 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -580.366807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366807 (E_RNA) where: Base-Base interactions energy: -395.230 where: short stacking energy: -146.270 Base-Backbone interact. energy: 0.246 local terms energy: -185.382492 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -566.076884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076884 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -160.770 Base-Backbone interact. energy: -2.718 local terms energy: -181.976059 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -489.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219875 (E_RNA) where: Base-Base interactions energy: -313.101 where: short stacking energy: -142.634 Base-Backbone interact. energy: -0.460 local terms energy: -175.658711 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -45.221 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: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -512.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903126 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -133.118 Base-Backbone interact. energy: -0.658 local terms energy: -163.585070 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -26.656 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -395.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471471 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.349 local terms energy: -146.754153 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -310.908746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.908746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.908746 (E_RNA) where: Base-Base interactions energy: -166.097 where: short stacking energy: -91.569 Base-Backbone interact. energy: 0.470 local terms energy: -145.280890 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -281.740104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.740104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.740104 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.894 local terms energy: -124.810220 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -2.868 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -277.889392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889392 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.535 local terms energy: -117.477175 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -155.356563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.356563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356563 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.120 local terms energy: -106.724080 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -586.411549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.411549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411549 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.166 local terms energy: -193.851837 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -575.126498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126498 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.546 local terms energy: -173.336128 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -549.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.319708 (E_RNA) where: Base-Base interactions energy: -366.416 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.231 local terms energy: -182.672659 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -483.906213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.906213 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.426 local terms energy: -174.844163 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -523.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529215 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.350 local terms energy: -164.362396 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -42.941 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: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -425.339668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.339668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.339668 (E_RNA) where: Base-Base interactions energy: -269.614 where: short stacking energy: -119.556 Base-Backbone interact. energy: 0.187 local terms energy: -155.912929 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -297.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.937952 (E_RNA) where: Base-Base interactions energy: -190.717 where: short stacking energy: -76.764 Base-Backbone interact. energy: 0.103 local terms energy: -107.324742 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -280.915787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.915787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.915787 (E_RNA) where: Base-Base interactions energy: -153.350 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.302 local terms energy: -127.263053 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -268.097533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.097533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.097533 (E_RNA) where: Base-Base interactions energy: -154.986 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.520 local terms energy: -112.591428 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.408 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: 270 Temperature: 1.350000 Total energy: -159.140422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.140422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.140422 (E_RNA) where: Base-Base interactions energy: -48.302 where: short stacking energy: -42.256 Base-Backbone interact. energy: 2.077 local terms energy: -112.914824 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.790667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790667 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.182 local terms energy: -193.629557 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -53.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -553.868801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868801 (E_RNA) where: Base-Base interactions energy: -374.746 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.306 local terms energy: -178.816743 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -547.228146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.228146 (E_RNA) where: Base-Base interactions energy: -360.699 where: short stacking energy: -148.563 Base-Backbone interact. energy: 2.070 local terms energy: -188.599597 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -29.732 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -549.884079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.884079 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -152.828 Base-Backbone interact. energy: -1.413 local terms energy: -179.892300 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.276 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -467.959365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.959365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.959365 (E_RNA) where: Base-Base interactions energy: -288.424 where: short stacking energy: -127.570 Base-Backbone interact. energy: -2.158 local terms energy: -177.377876 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -42.857 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: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -429.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283384 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.114 local terms energy: -158.122771 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.961 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: 271 Temperature: 1.200000 Total energy: -322.013194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013194 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.834 local terms energy: -138.348630 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -15.825 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -285.334816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.334816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334816 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -68.529 Base-Backbone interact. energy: -2.634 local terms energy: -133.291334 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -280.519595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.519595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.519595 (E_RNA) where: Base-Base interactions energy: -141.947 where: short stacking energy: -68.160 Base-Backbone interact. energy: -0.849 local terms energy: -137.723967 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -148.624482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.624482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.624482 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -39.072 Base-Backbone interact. energy: -1.056 local terms energy: -101.240895 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: 8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -577.219596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219596 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.802 local terms energy: -194.510864 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -571.523417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523417 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -153.423 Base-Backbone interact. energy: -1.430 local terms energy: -180.334822 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -562.274618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274618 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.312 local terms energy: -194.911032 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -517.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618612 (E_RNA) where: Base-Base interactions energy: -348.453 where: short stacking energy: -134.438 Base-Backbone interact. energy: 0.708 local terms energy: -169.873712 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -36.920 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: 272 Temperature: 1.100000 Total energy: -490.067147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067147 (E_RNA) where: Base-Base interactions energy: -311.636 where: short stacking energy: -136.003 Base-Backbone interact. energy: 1.848 local terms energy: -180.279311 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -42.400 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -453.844230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.844230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.844230 (E_RNA) where: Base-Base interactions energy: -282.692 where: short stacking energy: -131.789 Base-Backbone interact. energy: 0.669 local terms energy: -171.821153 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -37.543 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -315.860567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.860567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.860567 (E_RNA) where: Base-Base interactions energy: -187.021 where: short stacking energy: -83.255 Base-Backbone interact. energy: 0.730 local terms energy: -129.569300 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -296.014122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.014122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.014122 (E_RNA) where: Base-Base interactions energy: -168.571 where: short stacking energy: -84.589 Base-Backbone interact. energy: -0.802 local terms energy: -126.640693 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -279.162627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.162627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162627 (E_RNA) where: Base-Base interactions energy: -153.034 where: short stacking energy: -72.288 Base-Backbone interact. energy: 2.153 local terms energy: -128.281023 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -153.084367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.084367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.084367 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -42.826 Base-Backbone interact. energy: -0.517 local terms energy: -88.787140 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: 6.275 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -579.340313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340313 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -167.020 Base-Backbone interact. energy: -1.294 local terms energy: -180.503235 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -574.276151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276151 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.119 local terms energy: -182.765675 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.879 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -553.476999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476999 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.073 local terms energy: -184.841258 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -517.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298051 (E_RNA) where: Base-Base interactions energy: -344.110 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.135 local terms energy: -173.053008 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.889 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: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -469.397659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.397659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397659 (E_RNA) where: Base-Base interactions energy: -303.688 where: short stacking energy: -130.097 Base-Backbone interact. energy: 0.558 local terms energy: -166.267776 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -417.609341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.609341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.609341 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.573 local terms energy: -137.113971 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -20.000 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -314.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.786665 (E_RNA) where: Base-Base interactions energy: -171.297 where: short stacking energy: -90.202 Base-Backbone interact. energy: -1.108 local terms energy: -142.381458 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -300.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.877002 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -67.295 Base-Backbone interact. energy: -0.267 local terms energy: -136.285111 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -11.440 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -270.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.905425 (E_RNA) where: Base-Base interactions energy: -158.928 where: short stacking energy: -77.395 Base-Backbone interact. energy: 0.935 local terms energy: -112.912558 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -14.498 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -151.339852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.339852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.339852 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -42.201 Base-Backbone interact. energy: 1.076 local terms energy: -104.067807 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.556 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: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -589.437569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.437569 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -142.977 Base-Backbone interact. energy: -1.534 local terms energy: -196.755924 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -562.850096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850096 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -154.494 Base-Backbone interact. energy: -1.226 local terms energy: -176.379424 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -557.184215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.184215 (E_RNA) where: Base-Base interactions energy: -365.238 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.088 local terms energy: -191.858111 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -519.504978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.504978 (E_RNA) where: Base-Base interactions energy: -337.080 where: short stacking energy: -132.925 Base-Backbone interact. energy: 0.341 local terms energy: -182.765712 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -433.713859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.713859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.713859 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -120.075 Base-Backbone interact. energy: 0.280 local terms energy: -158.676974 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -27.991 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -449.462446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.462446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.462446 (E_RNA) where: Base-Base interactions energy: -294.547 where: short stacking energy: -125.677 Base-Backbone interact. energy: -1.200 local terms energy: -153.715159 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.873 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -297.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.291731 (E_RNA) where: Base-Base interactions energy: -155.604 where: short stacking energy: -73.938 Base-Backbone interact. energy: -1.857 local terms energy: -139.830173 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.086 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -291.831044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831044 (E_RNA) where: Base-Base interactions energy: -158.708 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.581 local terms energy: -132.542103 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -280.021810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.021810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.021810 (E_RNA) where: Base-Base interactions energy: -152.574 where: short stacking energy: -61.966 Base-Backbone interact. energy: -2.488 local terms energy: -124.959097 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -13.030 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -151.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.387626 (E_RNA) where: Base-Base interactions energy: -65.037 where: short stacking energy: -39.488 Base-Backbone interact. energy: 1.322 local terms energy: -87.671802 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -582.754152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.754152 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -139.610 Base-Backbone interact. energy: -2.349 local terms energy: -197.781138 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.963 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -571.307789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.307789 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -154.622 Base-Backbone interact. energy: 0.515 local terms energy: -189.310399 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -537.394596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394596 (E_RNA) where: Base-Base interactions energy: -355.977 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.595 local terms energy: -180.822934 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -22.608 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -507.078464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.078464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.078464 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.469 local terms energy: -185.170464 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -481.387784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387784 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -140.365 Base-Backbone interact. energy: 0.118 local terms energy: -173.495719 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -26.413 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -467.337584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337584 (E_RNA) where: Base-Base interactions energy: -295.440 where: short stacking energy: -127.165 Base-Backbone interact. energy: 2.108 local terms energy: -174.005286 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -46.919 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -317.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.392014 (E_RNA) where: Base-Base interactions energy: -180.968 where: short stacking energy: -82.298 Base-Backbone interact. energy: -1.322 local terms energy: -135.102336 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -274.415223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.415223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.415223 (E_RNA) where: Base-Base interactions energy: -145.723 where: short stacking energy: -64.866 Base-Backbone interact. energy: 0.830 local terms energy: -129.522095 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -271.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.408197 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -72.605 Base-Backbone interact. energy: 0.040 local terms energy: -128.975800 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -155.244416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.244416 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -45.550 Base-Backbone interact. energy: 1.323 local terms energy: -111.929188 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -6.801 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -596.931918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931918 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.307 local terms energy: -191.625242 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -41.109 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -577.856896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856896 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -159.862 Base-Backbone interact. energy: -1.521 local terms energy: -192.590638 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -539.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.831428 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -148.439 Base-Backbone interact. energy: -3.277 local terms energy: -172.128072 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -516.598835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.598835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.598835 (E_RNA) where: Base-Base interactions energy: -341.230 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.146 local terms energy: -175.222405 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -39.793 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -484.040138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040138 (E_RNA) where: Base-Base interactions energy: -304.386 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.129 local terms energy: -179.525076 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -435.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.598064 (E_RNA) where: Base-Base interactions energy: -281.426 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.280 local terms energy: -153.892448 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -34.367 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -320.272978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.272978 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.556 local terms energy: -142.898731 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -279.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.377668 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.195 local terms energy: -114.701932 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.905 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -262.409468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.409468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.409468 (E_RNA) where: Base-Base interactions energy: -141.743 where: short stacking energy: -64.526 Base-Backbone interact. energy: 2.354 local terms energy: -123.021231 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -150.082188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.082188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.082188 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.683 local terms energy: -100.491070 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: 7.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -575.476218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.476218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476218 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -144.554 Base-Backbone interact. energy: -2.116 local terms energy: -187.114740 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -46.943 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -546.936605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.936605 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -140.985 Base-Backbone interact. energy: 0.140 local terms energy: -175.478819 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -552.544512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544512 (E_RNA) where: Base-Base interactions energy: -357.380 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.171 local terms energy: -194.993011 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -47.593 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -485.530564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.530564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.530564 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -130.085 Base-Backbone interact. energy: -0.499 local terms energy: -180.194223 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -485.219850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.219850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.219850 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.434 local terms energy: -171.411100 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -22.708 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -431.494712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.494712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.494712 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -111.165 Base-Backbone interact. energy: 0.257 local terms energy: -163.721014 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -300.377459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.377459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.377459 (E_RNA) where: Base-Base interactions energy: -171.959 where: short stacking energy: -80.954 Base-Backbone interact. energy: 1.771 local terms energy: -130.189759 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -13.928 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -272.837114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.837114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.837114 (E_RNA) where: Base-Base interactions energy: -145.365 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.662 local terms energy: -126.809870 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -291.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.876541 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -81.583 Base-Backbone interact. energy: -0.431 local terms energy: -120.896942 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -1.751 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: 277 Temperature: 1.350000 Total energy: -164.198542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.198542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.198542 (E_RNA) where: Base-Base interactions energy: -60.264 where: short stacking energy: -53.684 Base-Backbone interact. energy: -0.023 local terms energy: -103.911182 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: 3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -590.557766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.557766 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -152.331 Base-Backbone interact. energy: -1.284 local terms energy: -188.654431 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -525.292344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.292344 (E_RNA) where: Base-Base interactions energy: -336.760 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.210 local terms energy: -188.322937 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -552.894326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894326 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -146.764 Base-Backbone interact. energy: -0.133 local terms energy: -178.418422 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -488.681073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.681073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681073 (E_RNA) where: Base-Base interactions energy: -313.173 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.181 local terms energy: -175.326913 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.337 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -460.057307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.057307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057307 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.397 local terms energy: -163.056411 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -448.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.768296 (E_RNA) where: Base-Base interactions energy: -280.305 where: short stacking energy: -114.698 Base-Backbone interact. energy: 1.429 local terms energy: -169.892511 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -33.342 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -294.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.682622 (E_RNA) where: Base-Base interactions energy: -155.892 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.452 local terms energy: -138.337830 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -276.979395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.979395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.979395 (E_RNA) where: Base-Base interactions energy: -146.695 where: short stacking energy: -76.229 Base-Backbone interact. energy: -1.056 local terms energy: -129.228784 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -290.925816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.925816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.925816 (E_RNA) where: Base-Base interactions energy: -177.834 where: short stacking energy: -83.573 Base-Backbone interact. energy: -1.220 local terms energy: -111.872104 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -154.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.042096 (E_RNA) where: Base-Base interactions energy: -58.765 where: short stacking energy: -38.788 Base-Backbone interact. energy: -1.531 local terms energy: -93.746203 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -587.345579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345579 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.847 local terms energy: -175.936579 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -558.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290337 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.276 local terms energy: -193.013646 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -29.214 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -532.476496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476496 (E_RNA) where: Base-Base interactions energy: -340.553 where: short stacking energy: -147.101 Base-Backbone interact. energy: 2.931 local terms energy: -194.854672 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -498.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678326 (E_RNA) where: Base-Base interactions energy: -305.794 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.529 local terms energy: -192.354756 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -484.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914572 (E_RNA) where: Base-Base interactions energy: -336.240 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.206 local terms energy: -148.468772 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -441.092740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.092740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.092740 (E_RNA) where: Base-Base interactions energy: -285.550 where: short stacking energy: -111.005 Base-Backbone interact. energy: 1.941 local terms energy: -157.483487 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -20.652 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -306.186662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.186662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.186662 (E_RNA) where: Base-Base interactions energy: -179.469 where: short stacking energy: -93.538 Base-Backbone interact. energy: 0.032 local terms energy: -126.748985 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -331.519443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519443 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.527 local terms energy: -133.535226 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -276.244030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.244030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.244030 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -72.831 Base-Backbone interact. energy: -1.107 local terms energy: -118.327279 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -149.568226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.568226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.568226 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -37.225 Base-Backbone interact. energy: -0.275 local terms energy: -109.629971 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: 4.788 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -575.270982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.270982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270982 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.392 local terms energy: -202.493130 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -580.034901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034901 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.328 local terms energy: -182.040046 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -533.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458860 (E_RNA) where: Base-Base interactions energy: -358.978 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.810 local terms energy: -173.670042 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -510.688784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688784 (E_RNA) where: Base-Base interactions energy: -320.652 where: short stacking energy: -138.464 Base-Backbone interact. energy: -1.722 local terms energy: -188.314805 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -470.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.226180 (E_RNA) where: Base-Base interactions energy: -304.814 where: short stacking energy: -125.589 Base-Backbone interact. energy: 0.797 local terms energy: -166.208963 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -451.860547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.860547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.860547 (E_RNA) where: Base-Base interactions energy: -277.242 where: short stacking energy: -125.613 Base-Backbone interact. energy: -1.458 local terms energy: -173.160058 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -34.367 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -305.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.309949 (E_RNA) where: Base-Base interactions energy: -161.403 where: short stacking energy: -79.677 Base-Backbone interact. energy: -0.958 local terms energy: -142.949486 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -20.496 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -290.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.195614 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -76.893 Base-Backbone interact. energy: -0.393 local terms energy: -139.036013 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -18.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -275.400468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.400468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.400468 (E_RNA) where: Base-Base interactions energy: -171.534 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.392 local terms energy: -103.474627 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -9.977 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: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -141.151358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.151358 (E_RNA) where: Base-Base interactions energy: -40.230 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.318 local terms energy: -100.603633 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: 5.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -572.425236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425236 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -150.661 Base-Backbone interact. energy: 0.970 local terms energy: -189.274963 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -567.720443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720443 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -144.475 Base-Backbone interact. energy: -1.430 local terms energy: -188.105321 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -29.511 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -564.697057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697057 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -144.721 Base-Backbone interact. energy: 0.507 local terms energy: -180.865677 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.718 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -505.325599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.325599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325599 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -140.862 Base-Backbone interact. energy: -1.136 local terms energy: -167.989773 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -471.590844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.590844 (E_RNA) where: Base-Base interactions energy: -307.686 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.335 local terms energy: -163.569773 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -400.769349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.769349 (E_RNA) where: Base-Base interactions energy: -246.869 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.314 local terms energy: -153.586244 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -26.551 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -277.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.426295 (E_RNA) where: Base-Base interactions energy: -137.957 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.077 local terms energy: -139.391906 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -269.199594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.199594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.199594 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -73.538 Base-Backbone interact. energy: 0.797 local terms energy: -121.807926 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -313.837992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.837992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.837992 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -67.458 Base-Backbone interact. energy: -1.043 local terms energy: -122.380299 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.955 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -160.972445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.972445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.972445 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -46.258 Base-Backbone interact. energy: 2.382 local terms energy: -102.633114 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -13.497 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -586.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257541 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.116 local terms energy: -186.825428 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -565.059711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059711 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -154.829 Base-Backbone interact. energy: 0.264 local terms energy: -191.579038 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -552.142898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142898 (E_RNA) where: Base-Base interactions energy: -376.155 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.004 local terms energy: -175.983249 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -42.914 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -509.316471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.316471 (E_RNA) where: Base-Base interactions energy: -337.218 where: short stacking energy: -133.158 Base-Backbone interact. energy: -0.244 local terms energy: -171.854078 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -477.887948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887948 (E_RNA) where: Base-Base interactions energy: -308.485 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.571 local terms energy: -168.832129 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -375.743082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.743082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743082 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -98.754 Base-Backbone interact. energy: 0.202 local terms energy: -130.620302 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -291.941131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.941131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.941131 (E_RNA) where: Base-Base interactions energy: -156.744 where: short stacking energy: -85.310 Base-Backbone interact. energy: 1.824 local terms energy: -137.021421 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -16.633 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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -230.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650114 (E_RNA) where: Base-Base interactions energy: -110.614 where: short stacking energy: -66.486 Base-Backbone interact. energy: 1.132 local terms energy: -121.168140 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -280.999785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.999785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.999785 (E_RNA) where: Base-Base interactions energy: -143.066 where: short stacking energy: -62.905 Base-Backbone interact. energy: -1.774 local terms energy: -136.159654 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -151.787109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.787109 (E_RNA) where: Base-Base interactions energy: -50.560 where: short stacking energy: -38.259 Base-Backbone interact. energy: -0.528 local terms energy: -100.698506 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -579.965727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965727 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.874 local terms energy: -191.656429 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -575.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.525315 (E_RNA) where: Base-Base interactions energy: -383.878 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.990 local terms energy: -192.637571 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -550.879319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879319 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.398 local terms energy: -181.798109 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.206 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -484.716486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716486 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.965 local terms energy: -166.153053 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.432 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -483.571719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.571719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571719 (E_RNA) where: Base-Base interactions energy: -308.988 where: short stacking energy: -123.021 Base-Backbone interact. energy: -1.435 local terms energy: -173.149236 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.262 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: 283 Temperature: 1.150000 Total energy: -378.218303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.218303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218303 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -94.051 Base-Backbone interact. energy: -1.303 local terms energy: -136.769563 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -290.604786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.604786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.604786 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.177 local terms energy: -128.706081 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -282.015465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015465 (E_RNA) where: Base-Base interactions energy: -164.681 where: short stacking energy: -73.946 Base-Backbone interact. energy: -1.202 local terms energy: -116.132638 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -216.502359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.502359 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.881 local terms energy: -106.129286 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -154.016999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.016999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.016999 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.632 local terms energy: -116.098949 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: 9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -568.494971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494971 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -155.200 Base-Backbone interact. energy: 1.509 local terms energy: -190.337602 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.666 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: 284 Temperature: 0.950000 Total energy: -573.226779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.226779 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.713 local terms energy: -177.218086 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -41.045 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -561.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203967 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -160.138 Base-Backbone interact. energy: 1.397 local terms energy: -179.683753 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -462.120734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.120734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.120734 (E_RNA) where: Base-Base interactions energy: -288.951 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.087 local terms energy: -172.082771 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -475.429566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.429566 (E_RNA) where: Base-Base interactions energy: -311.537 where: short stacking energy: -125.850 Base-Backbone interact. energy: 4.732 local terms energy: -168.625469 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -319.514359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514359 (E_RNA) where: Base-Base interactions energy: -179.919 where: short stacking energy: -97.291 Base-Backbone interact. energy: 1.981 local terms energy: -141.576263 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -293.027848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.027848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.027848 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -85.790 Base-Backbone interact. energy: -0.701 local terms energy: -136.625685 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -291.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.312354 (E_RNA) where: Base-Base interactions energy: -170.505 where: short stacking energy: -77.213 Base-Backbone interact. energy: -1.103 local terms energy: -119.704333 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -22.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -242.722290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722290 (E_RNA) where: Base-Base interactions energy: -130.541 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.516 local terms energy: -111.664973 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -3.262 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -154.557465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.557465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.557465 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.415 local terms energy: -109.742627 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -574.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502758 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.178 local terms energy: -195.236857 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -29.447 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: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -567.329924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329924 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -155.306 Base-Backbone interact. energy: -1.241 local terms energy: -185.675904 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -46.734 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: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -558.536166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536166 (E_RNA) where: Base-Base interactions energy: -379.475 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.906 local terms energy: -178.154421 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -498.476614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.476614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476614 (E_RNA) where: Base-Base interactions energy: -312.789 where: short stacking energy: -123.247 Base-Backbone interact. energy: -1.333 local terms energy: -184.354385 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -43.199 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -475.806921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.806921 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.214 local terms energy: -156.964216 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.087 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -334.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.318979 (E_RNA) where: Base-Base interactions energy: -186.547 where: short stacking energy: -96.211 Base-Backbone interact. energy: -0.807 local terms energy: -146.964860 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -334.758764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.758764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.758764 (E_RNA) where: Base-Base interactions energy: -209.692 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.198 local terms energy: -124.868634 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -15.442 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -299.842178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.842178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.842178 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -73.481 Base-Backbone interact. energy: 1.710 local terms energy: -134.537141 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -256.045434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.045434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.045434 (E_RNA) where: Base-Base interactions energy: -142.840 where: short stacking energy: -73.341 Base-Backbone interact. energy: 0.290 local terms energy: -113.494727 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -165.368788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.368788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.368788 (E_RNA) where: Base-Base interactions energy: -71.374 where: short stacking energy: -39.403 Base-Backbone interact. energy: 0.127 local terms energy: -94.121342 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: 13.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -568.744686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744686 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -153.757 Base-Backbone interact. energy: 1.882 local terms energy: -193.151013 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -568.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802075 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -153.237 Base-Backbone interact. energy: -1.417 local terms energy: -186.809776 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.079 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -563.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185935 (E_RNA) where: Base-Base interactions energy: -382.684 where: short stacking energy: -136.711 Base-Backbone interact. energy: -1.872 local terms energy: -178.629523 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -485.533326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.533326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533326 (E_RNA) where: Base-Base interactions energy: -322.361 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.510 local terms energy: -162.662501 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.242 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: 286 Temperature: 1.100000 Total energy: -488.786078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.786078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786078 (E_RNA) where: Base-Base interactions energy: -310.868 where: short stacking energy: -133.750 Base-Backbone interact. energy: -0.156 local terms energy: -177.762357 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -35.973 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -308.076433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.076433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.076433 (E_RNA) where: Base-Base interactions energy: -166.200 where: short stacking energy: -92.771 Base-Backbone interact. energy: 0.165 local terms energy: -142.041047 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -374.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.317058 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.632 local terms energy: -143.598963 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -281.137246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.137246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.137246 (E_RNA) where: Base-Base interactions energy: -148.289 where: short stacking energy: -74.559 Base-Backbone interact. energy: -1.696 local terms energy: -131.152062 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -284.570508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.570508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.570508 (E_RNA) where: Base-Base interactions energy: -144.481 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.475 local terms energy: -139.614861 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -12.038 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: 286 Temperature: 1.350000 Total energy: -156.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.686551 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -44.036 Base-Backbone interact. energy: 0.194 local terms energy: -92.992830 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -1.978 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -587.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714515 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -169.786 Base-Backbone interact. energy: 0.027 local terms energy: -199.147266 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -568.198231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198231 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.775 local terms energy: -180.863057 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -528.133360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.133360 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -132.287 Base-Backbone interact. energy: -1.407 local terms energy: -165.298735 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -34.555 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -490.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076947 (E_RNA) where: Base-Base interactions energy: -310.330 where: short stacking energy: -128.650 Base-Backbone interact. energy: -1.401 local terms energy: -178.346314 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -478.732854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732854 (E_RNA) where: Base-Base interactions energy: -309.799 where: short stacking energy: -124.905 Base-Backbone interact. energy: -1.040 local terms energy: -167.893148 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -392.408360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.408360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.408360 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.288 local terms energy: -154.073945 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -350.021716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.021716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.021716 (E_RNA) where: Base-Base interactions energy: -225.763 where: short stacking energy: -97.882 Base-Backbone interact. energy: -0.793 local terms energy: -123.466153 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -312.803757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.803757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803757 (E_RNA) where: Base-Base interactions energy: -179.170 where: short stacking energy: -91.207 Base-Backbone interact. energy: 0.198 local terms energy: -133.831678 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -284.258973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258973 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -64.943 Base-Backbone interact. energy: 0.932 local terms energy: -119.853838 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -170.989666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.989666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.989666 (E_RNA) where: Base-Base interactions energy: -70.869 where: short stacking energy: -55.611 Base-Backbone interact. energy: -2.319 local terms energy: -97.801529 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -573.576995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576995 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.443 local terms energy: -193.014304 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -574.507380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507380 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.153 local terms energy: -190.740456 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -565.401078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401078 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.668 local terms energy: -172.418807 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -498.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.880675 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -134.825 Base-Backbone interact. energy: -1.620 local terms energy: -183.469184 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -476.308160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.308160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.308160 (E_RNA) where: Base-Base interactions energy: -308.957 where: short stacking energy: -131.311 Base-Backbone interact. energy: 0.888 local terms energy: -168.238627 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -400.301273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.301273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.301273 (E_RNA) where: Base-Base interactions energy: -245.408 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.033 local terms energy: -154.860367 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -27.058 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -361.880563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.880563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.880563 (E_RNA) where: Base-Base interactions energy: -226.324 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.535 local terms energy: -135.020597 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -294.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.555532 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -79.459 Base-Backbone interact. energy: -0.147 local terms energy: -129.156438 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -15.712 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -283.218190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.218190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.218190 (E_RNA) where: Base-Base interactions energy: -153.404 where: short stacking energy: -75.243 Base-Backbone interact. energy: -0.544 local terms energy: -129.270222 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -14.855 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -248.667889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.667889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.667889 (E_RNA) where: Base-Base interactions energy: -144.586 where: short stacking energy: -63.441 Base-Backbone interact. energy: -3.936 local terms energy: -100.145798 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -15.940 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -593.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782584 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.657 local terms energy: -186.182786 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.763 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: 289 Temperature: 0.950000 Total energy: -564.301637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301637 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -146.496 Base-Backbone interact. energy: -1.712 local terms energy: -198.461542 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -572.508211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508211 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.963 local terms energy: -174.249930 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -482.660454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.660454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660454 (E_RNA) where: Base-Base interactions energy: -310.080 where: short stacking energy: -135.708 Base-Backbone interact. energy: -0.181 local terms energy: -172.399865 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -484.337102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.337102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337102 (E_RNA) where: Base-Base interactions energy: -324.430 where: short stacking energy: -134.042 Base-Backbone interact. energy: 0.799 local terms energy: -160.705848 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -391.507050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.507050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.507050 (E_RNA) where: Base-Base interactions energy: -230.665 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.501 local terms energy: -160.340967 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -304.827409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.827409 (E_RNA) where: Base-Base interactions energy: -178.780 where: short stacking energy: -89.219 Base-Backbone interact. energy: -1.742 local terms energy: -124.304548 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -290.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.041706 (E_RNA) where: Base-Base interactions energy: -162.506 where: short stacking energy: -79.675 Base-Backbone interact. energy: 1.982 local terms energy: -129.517648 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -9.663 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -278.419772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.419772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.419772 (E_RNA) where: Base-Base interactions energy: -144.282 where: short stacking energy: -70.369 Base-Backbone interact. energy: 0.278 local terms energy: -134.416689 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -268.037733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.037733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.037733 (E_RNA) where: Base-Base interactions energy: -156.493 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.388 local terms energy: -111.157105 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -9.436 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.514528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514528 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.910 local terms energy: -186.840260 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -45.453 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -559.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594072 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.552 local terms energy: -196.974598 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.454012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454012 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.644 local terms energy: -182.368435 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -486.298309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.298309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298309 (E_RNA) where: Base-Base interactions energy: -310.391 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.165 local terms energy: -175.742585 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -490.361539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361539 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -132.104 Base-Backbone interact. energy: -1.483 local terms energy: -161.906060 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -395.142323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.142323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.142323 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -96.315 Base-Backbone interact. energy: -0.482 local terms energy: -136.094235 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -292.139012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.139012 (E_RNA) where: Base-Base interactions energy: -160.103 where: short stacking energy: -72.233 Base-Backbone interact. energy: 1.488 local terms energy: -133.523393 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -291.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.714067 (E_RNA) where: Base-Base interactions energy: -156.988 where: short stacking energy: -82.828 Base-Backbone interact. energy: 0.693 local terms energy: -135.419428 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -268.042248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.042248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042248 (E_RNA) where: Base-Base interactions energy: -150.920 where: short stacking energy: -57.219 Base-Backbone interact. energy: 0.002 local terms energy: -117.124362 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -262.828623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.828623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.828623 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -70.317 Base-Backbone interact. energy: -0.018 local terms energy: -113.220309 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -584.480255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480255 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.603 local terms energy: -190.533472 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -589.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700333 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.154 local terms energy: -184.737134 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -539.067860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067860 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.019 local terms energy: -178.243559 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -482.121612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121612 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -130.401 Base-Backbone interact. energy: 0.197 local terms energy: -173.349361 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.099 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -470.942151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.942151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.942151 (E_RNA) where: Base-Base interactions energy: -302.104 where: short stacking energy: -129.336 Base-Backbone interact. energy: -0.493 local terms energy: -168.345417 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -39.045 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -431.492235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.492235 (E_RNA) where: Base-Base interactions energy: -291.051 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.680 local terms energy: -139.760326 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -312.429840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.429840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429840 (E_RNA) where: Base-Base interactions energy: -180.998 where: short stacking energy: -81.339 Base-Backbone interact. energy: 1.465 local terms energy: -132.897274 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -282.007051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.007051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.007051 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -68.884 Base-Backbone interact. energy: -1.260 local terms energy: -125.175010 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -276.369808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.369808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.369808 (E_RNA) where: Base-Base interactions energy: -155.826 where: short stacking energy: -59.133 Base-Backbone interact. energy: 0.872 local terms energy: -121.415739 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -270.759331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.759331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.759331 (E_RNA) where: Base-Base interactions energy: -151.622 where: short stacking energy: -76.227 Base-Backbone interact. energy: 2.445 local terms energy: -121.582825 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -595.803655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803655 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -161.968 Base-Backbone interact. energy: 1.461 local terms energy: -190.129269 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -52.648 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: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -562.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402105 (E_RNA) where: Base-Base interactions energy: -369.607 where: short stacking energy: -156.071 Base-Backbone interact. energy: -1.984 local terms energy: -190.811347 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -45.350 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -535.420440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420440 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.979 local terms energy: -177.356570 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -494.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.893160 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -133.051 Base-Backbone interact. energy: -1.325 local terms energy: -172.277793 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -463.326180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.326180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.326180 (E_RNA) where: Base-Base interactions energy: -292.438 where: short stacking energy: -128.199 Base-Backbone interact. energy: 0.398 local terms energy: -171.286358 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -404.312179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.312179 (E_RNA) where: Base-Base interactions energy: -254.300 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.204 local terms energy: -149.809044 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -348.498037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.498037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.498037 (E_RNA) where: Base-Base interactions energy: -190.460 where: short stacking energy: -83.620 Base-Backbone interact. energy: 0.420 local terms energy: -158.458447 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -288.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.671844 (E_RNA) where: Base-Base interactions energy: -167.308 where: short stacking energy: -90.838 Base-Backbone interact. energy: 0.403 local terms energy: -121.767156 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -307.394462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.394462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.394462 (E_RNA) where: Base-Base interactions energy: -186.045 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.652 local terms energy: -120.698310 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -275.133781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.133781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.133781 (E_RNA) where: Base-Base interactions energy: -150.564 where: short stacking energy: -71.466 Base-Backbone interact. energy: 0.473 local terms energy: -125.043063 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -590.113320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113320 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -156.514 Base-Backbone interact. energy: 0.160 local terms energy: -178.723204 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -581.957747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957747 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -155.885 Base-Backbone interact. energy: 1.000 local terms energy: -183.343320 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -529.126392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.126392 (E_RNA) where: Base-Base interactions energy: -351.662 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.984 local terms energy: -178.447758 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -509.293816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.293816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293816 (E_RNA) where: Base-Base interactions energy: -325.444 where: short stacking energy: -144.205 Base-Backbone interact. energy: 1.796 local terms energy: -185.646566 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -47.907 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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -487.821556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.821556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.821556 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.070 local terms energy: -170.245445 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -386.594026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594026 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.044 local terms energy: -153.668252 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -388.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.262018 (E_RNA) where: Base-Base interactions energy: -241.028 where: short stacking energy: -104.952 Base-Backbone interact. energy: -1.468 local terms energy: -145.766343 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -308.653905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.653905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.653905 (E_RNA) where: Base-Base interactions energy: -168.145 where: short stacking energy: -80.257 Base-Backbone interact. energy: 0.473 local terms energy: -140.981631 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -270.596495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596495 (E_RNA) where: Base-Base interactions energy: -139.264 where: short stacking energy: -68.886 Base-Backbone interact. energy: -1.017 local terms energy: -130.314776 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -271.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.917875 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.799 local terms energy: -111.082715 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -585.359534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359534 (E_RNA) where: Base-Base interactions energy: -377.563 where: short stacking energy: -157.880 Base-Backbone interact. energy: -1.111 local terms energy: -206.685167 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -53.238 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -567.396934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.396934 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -153.217 Base-Backbone interact. energy: -2.029 local terms energy: -173.199595 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -557.081657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081657 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.858 local terms energy: -184.476881 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -509.185029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185029 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.015 local terms energy: -181.521790 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -481.481619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481619 (E_RNA) where: Base-Base interactions energy: -314.091 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.204 local terms energy: -167.186482 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -347.671160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.671160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.671160 (E_RNA) where: Base-Base interactions energy: -208.543 where: short stacking energy: -80.075 Base-Backbone interact. energy: -1.812 local terms energy: -137.315965 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -302.489330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489330 (E_RNA) where: Base-Base interactions energy: -176.986 where: short stacking energy: -83.125 Base-Backbone interact. energy: -1.094 local terms energy: -124.408807 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -366.985610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.985610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.985610 (E_RNA) where: Base-Base interactions energy: -228.747 where: short stacking energy: -92.458 Base-Backbone interact. energy: 0.243 local terms energy: -138.482359 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -25.959 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: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -272.823229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.823229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.823229 (E_RNA) where: Base-Base interactions energy: -151.799 where: short stacking energy: -70.447 Base-Backbone interact. energy: 0.708 local terms energy: -121.732033 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -17.585 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: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -268.708155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.708155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.708155 (E_RNA) where: Base-Base interactions energy: -150.276 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.513 local terms energy: -117.919114 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -580.564134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.564134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564134 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.265 local terms energy: -193.127797 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -575.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460292 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -147.065 Base-Backbone interact. energy: -1.215 local terms energy: -179.023526 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.898 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: 295 Temperature: 1.000000 Total energy: -546.946150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946150 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.388 local terms energy: -176.437334 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -498.085367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.085367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.085367 (E_RNA) where: Base-Base interactions energy: -344.671 where: short stacking energy: -136.606 Base-Backbone interact. energy: -1.699 local terms energy: -151.715605 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -464.919962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.919962 (E_RNA) where: Base-Base interactions energy: -299.217 where: short stacking energy: -130.607 Base-Backbone interact. energy: 0.039 local terms energy: -165.741121 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.014 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -340.835249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.835249 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -77.955 Base-Backbone interact. energy: -3.356 local terms energy: -143.952332 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -16.795 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -319.189479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.189479 (E_RNA) where: Base-Base interactions energy: -180.664 where: short stacking energy: -92.333 Base-Backbone interact. energy: -2.397 local terms energy: -136.128560 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -274.941661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.941661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.941661 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -68.589 Base-Backbone interact. energy: 1.219 local terms energy: -127.796306 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -325.945364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.945364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.945364 (E_RNA) where: Base-Base interactions energy: -194.971 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.449 local terms energy: -130.525854 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -256.785690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.785690 (E_RNA) where: Base-Base interactions energy: -147.211 where: short stacking energy: -62.378 Base-Backbone interact. energy: 1.936 local terms energy: -111.511287 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -588.632544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632544 (E_RNA) where: Base-Base interactions energy: -391.472 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.162 local terms energy: -196.999014 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620798 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.738 local terms energy: -196.997256 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -32.446 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -548.947845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947845 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.446 local terms energy: -183.370124 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -507.874507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.874507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.874507 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -128.820 Base-Backbone interact. energy: -1.917 local terms energy: -176.845198 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -25.632 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -477.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.068745 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -139.963 Base-Backbone interact. energy: -1.728 local terms energy: -155.648712 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -346.285440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.285440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.285440 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.509 local terms energy: -142.066361 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -329.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.185763 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.643 local terms energy: -136.245677 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -19.385 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -298.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.337175 (E_RNA) where: Base-Base interactions energy: -182.441 where: short stacking energy: -83.003 Base-Backbone interact. energy: -0.720 local terms energy: -115.176888 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -272.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.036577 (E_RNA) where: Base-Base interactions energy: -140.206 where: short stacking energy: -68.140 Base-Backbone interact. energy: 0.688 local terms energy: -132.518489 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -18.816 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -268.911362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.911362 (E_RNA) where: Base-Base interactions energy: -145.878 where: short stacking energy: -57.630 Base-Backbone interact. energy: 0.857 local terms energy: -123.890362 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -587.764840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.764840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764840 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.348 local terms energy: -194.434568 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -571.629862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629862 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -144.190 Base-Backbone interact. energy: -1.002 local terms energy: -176.654329 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -24.649 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -556.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.000580 (E_RNA) where: Base-Base interactions energy: -373.230 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.189 local terms energy: -182.581753 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -496.509284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.509284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.509284 (E_RNA) where: Base-Base interactions energy: -328.240 where: short stacking energy: -143.365 Base-Backbone interact. energy: -1.581 local terms energy: -166.688159 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -494.069355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069355 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -139.571 Base-Backbone interact. energy: -0.876 local terms energy: -172.169208 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -359.192479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.192479 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -75.727 Base-Backbone interact. energy: 0.189 local terms energy: -146.753487 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -20.125 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -302.747914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.747914 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.348 local terms energy: -138.723491 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -291.032786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.032786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.032786 (E_RNA) where: Base-Base interactions energy: -158.120 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.265 local terms energy: -132.648007 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -260.835126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835126 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -54.173 Base-Backbone interact. energy: -0.327 local terms energy: -119.335637 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -150.391918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.391918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.391918 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -29.402 Base-Backbone interact. energy: 1.388 local terms energy: -97.972274 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: 12.894 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -590.663602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.663602 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -143.858 Base-Backbone interact. energy: -2.549 local terms energy: -178.879093 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -577.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786363 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -155.813 Base-Backbone interact. energy: -1.257 local terms energy: -201.858158 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -539.979940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979940 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.585 local terms energy: -179.573172 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -42.044 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -496.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854251 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -127.027 Base-Backbone interact. energy: 0.000 local terms energy: -175.567655 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -38.774 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -493.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145375 (E_RNA) where: Base-Base interactions energy: -318.610 where: short stacking energy: -140.894 Base-Backbone interact. energy: 0.662 local terms energy: -175.197387 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -360.280559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.280559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280559 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -97.569 Base-Backbone interact. energy: 2.737 local terms energy: -142.862375 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -299.784690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.784690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.784690 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.457 local terms energy: -135.997934 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -14.345 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -289.554553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.554553 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -76.133 Base-Backbone interact. energy: -0.039 local terms energy: -128.911841 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -312.814427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.814427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814427 (E_RNA) where: Base-Base interactions energy: -181.153 where: short stacking energy: -89.670 Base-Backbone interact. energy: -1.052 local terms energy: -130.608928 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -160.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.334424 (E_RNA) where: Base-Base interactions energy: -59.016 where: short stacking energy: -46.305 Base-Backbone interact. energy: -2.361 local terms energy: -98.957940 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -581.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912357 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -157.116 Base-Backbone interact. energy: -1.083 local terms energy: -170.579103 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -573.043163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043163 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.647 local terms energy: -189.526230 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -552.995722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995722 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.024 local terms energy: -182.479935 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -33.892 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: 299 Temperature: 1.050000 Total energy: -496.940386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.940386 (E_RNA) where: Base-Base interactions energy: -325.518 where: short stacking energy: -142.307 Base-Backbone interact. energy: 0.258 local terms energy: -171.680784 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -481.405704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.405704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405704 (E_RNA) where: Base-Base interactions energy: -325.833 where: short stacking energy: -135.325 Base-Backbone interact. energy: -1.424 local terms energy: -154.149239 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.482 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -343.395851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395851 (E_RNA) where: Base-Base interactions energy: -197.796 where: short stacking energy: -78.648 Base-Backbone interact. energy: -0.571 local terms energy: -145.029032 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -34.879 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -301.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.223763 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.778 local terms energy: -142.421655 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -281.879222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.879222 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.413 local terms energy: -122.285340 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -10.345 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -284.067190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.067190 (E_RNA) where: Base-Base interactions energy: -162.021 where: short stacking energy: -72.140 Base-Backbone interact. energy: 0.038 local terms energy: -122.083876 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -9.990 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -158.750195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.750195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.750195 (E_RNA) where: Base-Base interactions energy: -56.485 where: short stacking energy: -39.617 Base-Backbone interact. energy: 0.156 local terms energy: -102.421680 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -14.251 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -588.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989509 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.383 local terms energy: -197.447141 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -55.577 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -565.676853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676853 (E_RNA) where: Base-Base interactions energy: -390.441 where: short stacking energy: -142.201 Base-Backbone interact. energy: -1.035 local terms energy: -174.200418 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -548.861084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861084 (E_RNA) where: Base-Base interactions energy: -357.392 where: short stacking energy: -152.611 Base-Backbone interact. energy: 1.643 local terms energy: -193.112310 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -472.751977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.751977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.751977 (E_RNA) where: Base-Base interactions energy: -309.244 where: short stacking energy: -126.845 Base-Backbone interact. energy: 0.308 local terms energy: -163.816499 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.386 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: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -462.672839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.672839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.672839 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -120.630 Base-Backbone interact. energy: -0.231 local terms energy: -164.827055 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -406.402370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.402370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.402370 (E_RNA) where: Base-Base interactions energy: -247.283 where: short stacking energy: -110.258 Base-Backbone interact. energy: -1.117 local terms energy: -158.002073 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -30.241 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -286.718577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.718577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.718577 (E_RNA) where: Base-Base interactions energy: -153.141 where: short stacking energy: -65.875 Base-Backbone interact. energy: 0.848 local terms energy: -134.425029 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -11.668 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: 300 Temperature: 1.250000 Total energy: -292.938327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.938327 (E_RNA) where: Base-Base interactions energy: -168.759 where: short stacking energy: -81.804 Base-Backbone interact. energy: -1.292 local terms energy: -122.887503 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -310.500231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500231 (E_RNA) where: Base-Base interactions energy: -184.523 where: short stacking energy: -97.506 Base-Backbone interact. energy: -1.004 local terms energy: -124.972825 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -166.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.544535 (E_RNA) where: Base-Base interactions energy: -56.008 where: short stacking energy: -37.297 Base-Backbone interact. energy: -1.855 local terms energy: -108.680657 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: 14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -584.964036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964036 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.058 local terms energy: -186.428308 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -54.343 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: 301 Temperature: 0.950000 Total energy: -580.522534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522534 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -135.874 Base-Backbone interact. energy: -1.469 local terms energy: -184.194424 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -530.783161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.783161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783161 (E_RNA) where: Base-Base interactions energy: -356.147 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.229 local terms energy: -174.407309 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -500.523060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523060 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.238 local terms energy: -168.602377 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -467.368349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.368349 (E_RNA) where: Base-Base interactions energy: -304.183 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.238 local terms energy: -162.947761 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -30.766 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -376.685994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.685994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685994 (E_RNA) where: Base-Base interactions energy: -238.654 where: short stacking energy: -95.321 Base-Backbone interact. energy: 2.512 local terms energy: -140.544209 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -310.200303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.200303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.200303 (E_RNA) where: Base-Base interactions energy: -165.783 where: short stacking energy: -79.793 Base-Backbone interact. energy: 1.217 local terms energy: -145.634746 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -284.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357152 (E_RNA) where: Base-Base interactions energy: -154.312 where: short stacking energy: -84.046 Base-Backbone interact. energy: -0.887 local terms energy: -129.158699 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -273.864731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.864731 (E_RNA) where: Base-Base interactions energy: -147.703 where: short stacking energy: -75.051 Base-Backbone interact. energy: -1.463 local terms energy: -124.698869 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -162.575489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.575489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.575489 (E_RNA) where: Base-Base interactions energy: -72.241 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.789 local terms energy: -89.545553 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -583.484882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.484882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484882 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -148.465 Base-Backbone interact. energy: -1.423 local terms energy: -179.243906 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -46.438 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -559.502502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502502 (E_RNA) where: Base-Base interactions energy: -369.354 where: short stacking energy: -146.427 Base-Backbone interact. energy: 0.044 local terms energy: -190.193075 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -527.615913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615913 (E_RNA) where: Base-Base interactions energy: -357.198 where: short stacking energy: -144.338 Base-Backbone interact. energy: 0.274 local terms energy: -170.692422 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -531.883380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.883380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.883380 (E_RNA) where: Base-Base interactions energy: -344.734 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.731 local terms energy: -187.880506 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -48.977 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: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -477.084580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.084580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.084580 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -129.587 Base-Backbone interact. energy: 2.613 local terms energy: -174.168895 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -408.961376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.961376 (E_RNA) where: Base-Base interactions energy: -256.571 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.478 local terms energy: -151.911940 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -285.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.205449 (E_RNA) where: Base-Base interactions energy: -156.140 where: short stacking energy: -72.405 Base-Backbone interact. energy: -1.424 local terms energy: -127.641710 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -300.800785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.800785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.800785 (E_RNA) where: Base-Base interactions energy: -170.125 where: short stacking energy: -92.647 Base-Backbone interact. energy: -1.048 local terms energy: -129.627672 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -25.484 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: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -284.738796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.738796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.738796 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -79.714 Base-Backbone interact. energy: 1.556 local terms energy: -129.663094 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -177.575809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.575809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.575809 (E_RNA) where: Base-Base interactions energy: -73.697 where: short stacking energy: -57.780 Base-Backbone interact. energy: -1.339 local terms energy: -102.540561 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: 5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -594.024899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024899 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.976 local terms energy: -189.202742 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.015743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015743 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.623 local terms energy: -192.026758 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -540.837838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837838 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.177 local terms energy: -177.004581 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.289 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: 303 Temperature: 1.050000 Total energy: -485.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.371545 (E_RNA) where: Base-Base interactions energy: -315.478 where: short stacking energy: -124.330 Base-Backbone interact. energy: -1.368 local terms energy: -168.525816 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.303 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -517.667164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.667164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.667164 (E_RNA) where: Base-Base interactions energy: -349.374 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.156 local terms energy: -168.136822 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -401.001783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.001783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.001783 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.592 local terms energy: -138.227735 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -300.198856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.198856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.198856 (E_RNA) where: Base-Base interactions energy: -161.092 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.001 local terms energy: -139.105730 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -12.430 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -293.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.022476 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -74.829 Base-Backbone interact. energy: 0.881 local terms energy: -126.349480 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -271.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.080102 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -68.341 Base-Backbone interact. energy: -0.621 local terms energy: -121.856360 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -15.321 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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -187.102517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.102517 (E_RNA) where: Base-Base interactions energy: -74.525 where: short stacking energy: -51.730 Base-Backbone interact. energy: 0.032 local terms energy: -112.609871 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -592.733468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733468 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -146.022 Base-Backbone interact. energy: -0.810 local terms energy: -180.695588 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.472 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -573.668069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668069 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.495 local terms energy: -187.258061 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -549.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446553 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.695 local terms energy: -180.887561 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -476.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.276562 (E_RNA) where: Base-Base interactions energy: -307.581 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.916 local terms energy: -167.779972 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -523.552439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.552439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.552439 (E_RNA) where: Base-Base interactions energy: -348.578 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.871 local terms energy: -174.102816 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -417.720613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.720613 (E_RNA) where: Base-Base interactions energy: -266.257 where: short stacking energy: -105.717 Base-Backbone interact. energy: 3.663 local terms energy: -155.126847 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -25.034 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -312.136537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.136537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.136537 (E_RNA) where: Base-Base interactions energy: -165.378 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.500 local terms energy: -146.258027 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -21.362 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -298.300800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.300800 (E_RNA) where: Base-Base interactions energy: -165.828 where: short stacking energy: -71.691 Base-Backbone interact. energy: -0.840 local terms energy: -131.633028 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -266.963110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.963110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.963110 (E_RNA) where: Base-Base interactions energy: -141.980 where: short stacking energy: -57.948 Base-Backbone interact. energy: -0.559 local terms energy: -124.423714 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -161.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.253870 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -38.802 Base-Backbone interact. energy: -0.539 local terms energy: -111.151086 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.139 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -577.952674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952674 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -144.874 Base-Backbone interact. energy: -1.252 local terms energy: -183.339898 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -24.803 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -568.739050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739050 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.461 local terms energy: -193.163194 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -558.332631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.332631 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.688 local terms energy: -195.132308 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -544.170368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.170368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.170368 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.461 local terms energy: -176.712972 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -466.219403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.219403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.219403 (E_RNA) where: Base-Base interactions energy: -297.508 where: short stacking energy: -118.901 Base-Backbone interact. energy: -1.918 local terms energy: -166.793364 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -406.979747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.979747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.979747 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -105.655 Base-Backbone interact. energy: 3.786 local terms energy: -153.786581 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -311.179511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.179511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.179511 (E_RNA) where: Base-Base interactions energy: -184.829 where: short stacking energy: -73.080 Base-Backbone interact. energy: 3.335 local terms energy: -129.684799 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -16.301 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -293.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.411188 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -94.814 Base-Backbone interact. energy: 1.056 local terms energy: -109.784584 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -22.113 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -270.918237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.918237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.918237 (E_RNA) where: Base-Base interactions energy: -145.040 where: short stacking energy: -65.181 Base-Backbone interact. energy: -1.274 local terms energy: -124.604347 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -173.782252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.782252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.782252 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -39.655 Base-Backbone interact. energy: -1.093 local terms energy: -117.624957 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -576.260269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260269 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -140.025 Base-Backbone interact. energy: -1.074 local terms energy: -182.468002 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -569.557066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557066 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -157.111 Base-Backbone interact. energy: -1.019 local terms energy: -180.149074 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -554.545133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.545133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.545133 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -148.726 Base-Backbone interact. energy: 0.233 local terms energy: -181.044256 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -543.246998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.246998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246998 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.857 local terms energy: -170.906849 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -462.457561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457561 (E_RNA) where: Base-Base interactions energy: -297.972 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.730 local terms energy: -163.755645 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -383.390676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390676 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -110.516 Base-Backbone interact. energy: 0.436 local terms energy: -139.517622 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -306.672961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672961 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -84.892 Base-Backbone interact. energy: -1.086 local terms energy: -135.726094 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -12.755 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -296.399888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.399888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.399888 (E_RNA) where: Base-Base interactions energy: -159.832 where: short stacking energy: -76.787 Base-Backbone interact. energy: -0.240 local terms energy: -136.327937 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -290.130659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.130659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.130659 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -91.638 Base-Backbone interact. energy: -1.396 local terms energy: -115.020578 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -166.022718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.022718 (E_RNA) where: Base-Base interactions energy: -67.697 where: short stacking energy: -40.724 Base-Backbone interact. energy: -0.408 local terms energy: -97.917150 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -579.712974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712974 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.821 local terms energy: -179.170376 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -44.021 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -565.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717720 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.926 local terms energy: -188.295664 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -567.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418029 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.142 local terms energy: -185.647878 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -528.227709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.227709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227709 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -140.675 Base-Backbone interact. energy: 0.018 local terms energy: -161.870137 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -36.645 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -494.580801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.580801 (E_RNA) where: Base-Base interactions energy: -321.959 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.303 local terms energy: -172.317872 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.470 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: 307 Temperature: 1.150000 Total energy: -385.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.336418 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -106.105 Base-Backbone interact. energy: -1.000 local terms energy: -148.985692 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -345.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337139 (E_RNA) where: Base-Base interactions energy: -204.880 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.270 local terms energy: -140.186708 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.731 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -302.486863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.486863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.486863 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.785 local terms energy: -126.787112 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -278.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.484908 (E_RNA) where: Base-Base interactions energy: -159.455 where: short stacking energy: -56.040 Base-Backbone interact. energy: 0.701 local terms energy: -119.730883 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -197.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.788739 (E_RNA) where: Base-Base interactions energy: -101.667 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.565 local terms energy: -95.557176 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: 4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -583.742718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.742718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742718 (E_RNA) where: Base-Base interactions energy: -392.971 where: short stacking energy: -148.483 Base-Backbone interact. energy: -1.438 local terms energy: -189.333127 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -579.635524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.635524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635524 (E_RNA) where: Base-Base interactions energy: -377.076 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.398 local terms energy: -202.161121 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -544.773406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773406 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.144 local terms energy: -173.812411 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -507.931570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.931570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931570 (E_RNA) where: Base-Base interactions energy: -339.522 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.391 local terms energy: -168.019380 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -41.597 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: 308 Temperature: 1.100000 Total energy: -504.840703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.840703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.840703 (E_RNA) where: Base-Base interactions energy: -328.500 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.806 local terms energy: -175.534682 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -369.962586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.962586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.962586 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.232 local terms energy: -142.118059 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -18.305 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: 308 Temperature: 1.200000 Total energy: -334.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.348548 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -89.356 Base-Backbone interact. energy: -1.274 local terms energy: -137.950052 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.472 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -312.329403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.329403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.329403 (E_RNA) where: Base-Base interactions energy: -191.526 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.214 local terms energy: -120.589578 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -338.173762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.173762 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.052 local terms energy: -133.863806 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -14.790 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -158.194200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.194200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.194200 (E_RNA) where: Base-Base interactions energy: -63.948 where: short stacking energy: -31.239 Base-Backbone interact. energy: 1.148 local terms energy: -95.394053 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 6.748 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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -590.511265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511265 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -155.197 Base-Backbone interact. energy: -2.776 local terms energy: -177.851488 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -555.031822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031822 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.509 local terms energy: -175.626828 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -562.625116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625116 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.669 local terms energy: -184.818703 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -528.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.933391 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -134.863 Base-Backbone interact. energy: 0.379 local terms energy: -186.498137 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -27.784 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -493.527343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.527343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.527343 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -132.822 Base-Backbone interact. energy: -0.136 local terms energy: -171.695901 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -383.663688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.663688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.663688 (E_RNA) where: Base-Base interactions energy: -235.945 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.572 local terms energy: -147.146206 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -20.066 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: 309 Temperature: 1.200000 Total energy: -350.609899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.609899 (E_RNA) where: Base-Base interactions energy: -208.859 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.329 local terms energy: -141.421750 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -25.359 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -332.727288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.727288 (E_RNA) where: Base-Base interactions energy: -199.996 where: short stacking energy: -80.528 Base-Backbone interact. energy: 2.549 local terms energy: -135.280363 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -17.781 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -283.116953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.116953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.116953 (E_RNA) where: Base-Base interactions energy: -159.811 where: short stacking energy: -66.732 Base-Backbone interact. energy: 1.332 local terms energy: -124.638537 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -7.003 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -166.448895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.448895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.448895 (E_RNA) where: Base-Base interactions energy: -55.847 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.556 local terms energy: -110.046276 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: 10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -586.916831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916831 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -149.716 Base-Backbone interact. energy: -1.990 local terms energy: -177.720482 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -44.888 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -560.098501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098501 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.246 local terms energy: -196.559161 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -563.348572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348572 (E_RNA) where: Base-Base interactions energy: -371.838 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.555 local terms energy: -190.955172 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -510.198362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198362 (E_RNA) where: Base-Base interactions energy: -336.280 where: short stacking energy: -144.282 Base-Backbone interact. energy: 0.024 local terms energy: -173.942289 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -499.131246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.131246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131246 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -129.937 Base-Backbone interact. energy: -1.157 local terms energy: -166.605700 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -37.907 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: 310 Temperature: 1.150000 Total energy: -394.342526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.342526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.342526 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -100.604 Base-Backbone interact. energy: 1.673 local terms energy: -144.793387 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -303.111795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111795 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -67.384 Base-Backbone interact. energy: 1.825 local terms energy: -125.305319 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -343.256440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256440 (E_RNA) where: Base-Base interactions energy: -206.923 where: short stacking energy: -92.285 Base-Backbone interact. energy: 0.095 local terms energy: -136.428009 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -281.653065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.653065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.653065 (E_RNA) where: Base-Base interactions energy: -166.164 where: short stacking energy: -80.369 Base-Backbone interact. energy: -2.328 local terms energy: -113.161274 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -160.100970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.100970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.100970 (E_RNA) where: Base-Base interactions energy: -61.319 where: short stacking energy: -46.250 Base-Backbone interact. energy: -1.126 local terms energy: -97.656064 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -575.791596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.791596 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -158.274 Base-Backbone interact. energy: -1.308 local terms energy: -175.837706 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -567.893741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893741 (E_RNA) where: Base-Base interactions energy: -375.760 where: short stacking energy: -148.956 Base-Backbone interact. energy: -1.006 local terms energy: -191.127577 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.404 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -554.935905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935905 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -144.870 Base-Backbone interact. energy: -0.563 local terms energy: -173.290940 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -539.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590487 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -156.434 Base-Backbone interact. energy: -1.219 local terms energy: -177.505063 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -522.302031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.302031 (E_RNA) where: Base-Base interactions energy: -349.252 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.137 local terms energy: -172.913374 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -391.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.829064 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.175 local terms energy: -140.597471 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -22.255 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -324.115784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.115784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.115784 (E_RNA) where: Base-Base interactions energy: -188.109 where: short stacking energy: -84.695 Base-Backbone interact. energy: -1.753 local terms energy: -134.253345 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -285.258434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.258434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.258434 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -91.634 Base-Backbone interact. energy: -1.849 local terms energy: -116.839384 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -21.149 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -283.341639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.341639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.341639 (E_RNA) where: Base-Base interactions energy: -170.478 where: short stacking energy: -68.084 Base-Backbone interact. energy: -0.426 local terms energy: -112.437242 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -140.667497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.667497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.667497 (E_RNA) where: Base-Base interactions energy: -49.808 where: short stacking energy: -38.599 Base-Backbone interact. energy: -0.101 local terms energy: -90.758235 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: 16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -586.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431539 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -156.286 Base-Backbone interact. energy: -1.387 local terms energy: -187.234707 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -52.565 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -575.063956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.063956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063956 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.178 local terms energy: -185.269480 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -27.147 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -529.911765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911765 (E_RNA) where: Base-Base interactions energy: -355.819 where: short stacking energy: -149.019 Base-Backbone interact. energy: -1.018 local terms energy: -173.074271 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -549.816290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816290 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -153.162 Base-Backbone interact. energy: 0.267 local terms energy: -175.827699 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.379 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -502.397076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.397076 (E_RNA) where: Base-Base interactions energy: -347.924 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.497 local terms energy: -153.976297 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -403.108185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.108185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.108185 (E_RNA) where: Base-Base interactions energy: -249.900 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.064 local terms energy: -153.144542 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -332.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.215049 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -84.602 Base-Backbone interact. energy: -2.498 local terms energy: -126.870286 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -18.886 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -297.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.184476 (E_RNA) where: Base-Base interactions energy: -164.232 where: short stacking energy: -76.778 Base-Backbone interact. energy: -0.676 local terms energy: -132.276141 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -11.829 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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -276.050311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.050311 (E_RNA) where: Base-Base interactions energy: -155.541 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.539 local terms energy: -119.970246 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -164.859902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.859902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.859902 (E_RNA) where: Base-Base interactions energy: -57.235 where: short stacking energy: -51.093 Base-Backbone interact. energy: -1.813 local terms energy: -105.811377 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: 0.147 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: 313 Temperature: 0.900000 Total energy: -587.247995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247995 (E_RNA) where: Base-Base interactions energy: -385.071 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.594 local terms energy: -201.583309 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -556.889979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889979 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.599 local terms energy: -174.798305 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -27.685 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -535.597319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597319 (E_RNA) where: Base-Base interactions energy: -345.087 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.033 local terms energy: -190.477659 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -552.138665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138665 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.813 local terms energy: -180.855679 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -477.787844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.787844 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -131.230 Base-Backbone interact. energy: -1.122 local terms energy: -161.532270 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -398.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.136491 (E_RNA) where: Base-Base interactions energy: -242.955 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.707 local terms energy: -154.474569 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.853 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -295.648603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.648603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.648603 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -78.719 Base-Backbone interact. energy: 2.352 local terms energy: -128.446575 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -12.094 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -302.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.026669 (E_RNA) where: Base-Base interactions energy: -173.801 where: short stacking energy: -81.981 Base-Backbone interact. energy: -1.775 local terms energy: -126.450633 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -284.301263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.301263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.301263 (E_RNA) where: Base-Base interactions energy: -180.446 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.892 local terms energy: -102.963157 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -3.934 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -154.089797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.089797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.089797 (E_RNA) where: Base-Base interactions energy: -36.219 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.492 local terms energy: -117.379200 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -598.559488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559488 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.596 local terms energy: -195.413782 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.576768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576768 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.436 local terms energy: -175.434049 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -554.071681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.071681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.071681 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.153 local terms energy: -185.320706 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -519.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670525 (E_RNA) where: Base-Base interactions energy: -331.401 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.642 local terms energy: -187.627955 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -464.874350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.874350 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.318 local terms energy: -172.583127 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -426.801497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.801497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.801497 (E_RNA) where: Base-Base interactions energy: -284.559 where: short stacking energy: -123.845 Base-Backbone interact. energy: -0.660 local terms energy: -141.582887 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -302.967687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967687 (E_RNA) where: Base-Base interactions energy: -172.398 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.252 local terms energy: -130.317986 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -291.890493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.890493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.890493 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -65.496 Base-Backbone interact. energy: -0.600 local terms energy: -135.890543 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -153.699176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.699176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.699176 (E_RNA) where: Base-Base interactions energy: -46.573 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.713 local terms energy: -106.412964 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: 3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -272.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.871401 (E_RNA) where: Base-Base interactions energy: -168.949 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.788 local terms energy: -103.135064 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -11.664 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: 315 Temperature: 0.900000 Total energy: -596.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984423 (E_RNA) where: Base-Base interactions energy: -406.506 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.325 local terms energy: -190.153364 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -555.681354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681354 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -138.200 Base-Backbone interact. energy: 5.628 local terms energy: -187.459555 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -556.036075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036075 (E_RNA) where: Base-Base interactions energy: -363.951 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.204 local terms energy: -191.881877 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -512.611566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611566 (E_RNA) where: Base-Base interactions energy: -321.952 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.647 local terms energy: -190.011784 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -26.569 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -490.329572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329572 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.567 local terms energy: -155.860097 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -15.370 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -417.903666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.903666 (E_RNA) where: Base-Base interactions energy: -264.260 where: short stacking energy: -111.518 Base-Backbone interact. energy: -1.004 local terms energy: -152.639786 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.602 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -313.478865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478865 (E_RNA) where: Base-Base interactions energy: -170.229 where: short stacking energy: -81.243 Base-Backbone interact. energy: -1.273 local terms energy: -141.977675 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -289.708911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.708911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.708911 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -85.112 Base-Backbone interact. energy: -1.062 local terms energy: -126.517318 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -160.806988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.806988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.806988 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -29.950 Base-Backbone interact. energy: -1.199 local terms energy: -111.236921 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: 6.349 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -257.359816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.359816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.359816 (E_RNA) where: Base-Base interactions energy: -134.464 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.270 local terms energy: -122.625599 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -3.270 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: 316 Temperature: 0.900000 Total energy: -608.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633092 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.438 local terms energy: -189.755755 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -51.140 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -548.848768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.848768 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -152.588 Base-Backbone interact. energy: -2.569 local terms energy: -170.093578 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -563.954880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.954880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954880 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.129 local terms energy: -173.376386 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -503.586706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586706 (E_RNA) where: Base-Base interactions energy: -330.682 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.152 local terms energy: -172.753042 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -496.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.827073 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -139.159 Base-Backbone interact. energy: -1.538 local terms energy: -174.337166 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -405.022560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.022560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.022560 (E_RNA) where: Base-Base interactions energy: -242.070 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.139 local terms energy: -162.813569 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -303.885885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.885885 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -74.411 Base-Backbone interact. energy: 2.144 local terms energy: -158.283504 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -295.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.769792 (E_RNA) where: Base-Base interactions energy: -164.539 where: short stacking energy: -81.775 Base-Backbone interact. energy: 3.595 local terms energy: -134.824912 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -17.556 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -279.692673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.692673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692673 (E_RNA) where: Base-Base interactions energy: -152.889 where: short stacking energy: -79.753 Base-Backbone interact. energy: 1.961 local terms energy: -128.764744 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -157.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.609807 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -40.557 Base-Backbone interact. energy: -0.490 local terms energy: -111.291096 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -0.198 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: 317 Temperature: 0.900000 Total energy: -592.340797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340797 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.758 local terms energy: -189.329814 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -48.907 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: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.568173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568173 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -160.550 Base-Backbone interact. energy: -1.515 local terms energy: -185.720315 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -54.313 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -523.942303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942303 (E_RNA) where: Base-Base interactions energy: -353.406 where: short stacking energy: -134.420 Base-Backbone interact. energy: -1.624 local terms energy: -168.912729 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.558 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -506.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453298 (E_RNA) where: Base-Base interactions energy: -330.002 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.624 local terms energy: -175.827168 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -486.641630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.641630 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -121.733 Base-Backbone interact. energy: -0.991 local terms energy: -162.348185 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -415.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.963955 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -101.968 Base-Backbone interact. energy: -1.300 local terms energy: -146.734474 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -326.105848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.105848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.105848 (E_RNA) where: Base-Base interactions energy: -182.370 where: short stacking energy: -81.069 Base-Backbone interact. energy: -0.761 local terms energy: -142.974290 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -287.638084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.638084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.638084 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.348 local terms energy: -132.488522 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -277.950911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.950911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950911 (E_RNA) where: Base-Base interactions energy: -155.672 where: short stacking energy: -76.598 Base-Backbone interact. energy: 0.984 local terms energy: -123.263616 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -169.686404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.686404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.686404 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.631 local terms energy: -104.667616 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -590.926762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926762 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.913 local terms energy: -189.395852 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -582.915871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915871 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -165.326 Base-Backbone interact. energy: -1.107 local terms energy: -191.854776 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -536.180433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180433 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.784 local terms energy: -189.330870 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -46.644 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -517.843944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.843944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843944 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -146.187 Base-Backbone interact. energy: 0.502 local terms energy: -178.509752 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -434.150207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.150207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150207 (E_RNA) where: Base-Base interactions energy: -289.292 where: short stacking energy: -115.191 Base-Backbone interact. energy: 1.536 local terms energy: -146.393543 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -447.294816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.294816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.294816 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -119.284 Base-Backbone interact. energy: -1.952 local terms energy: -149.404876 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -32.026 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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -293.526865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.526865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.526865 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -73.506 Base-Backbone interact. energy: -1.446 local terms energy: -133.002383 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -16.257 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -274.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.212171 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.007 local terms energy: -107.018255 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -280.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.867125 (E_RNA) where: Base-Base interactions energy: -147.566 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.396 local terms energy: -132.905408 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -27.697 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -150.865783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.865783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.865783 (E_RNA) where: Base-Base interactions energy: -47.730 where: short stacking energy: -36.566 Base-Backbone interact. energy: -1.287 local terms energy: -101.848508 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: 8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -574.018996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018996 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.777 local terms energy: -186.365630 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -587.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262105 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.969 local terms energy: -190.844857 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -44.153 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -528.745608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745608 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -144.549 Base-Backbone interact. energy: 1.517 local terms energy: -180.749099 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -502.463954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463954 (E_RNA) where: Base-Base interactions energy: -334.747 where: short stacking energy: -128.905 Base-Backbone interact. energy: 0.952 local terms energy: -168.669079 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -412.484797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.484797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.484797 (E_RNA) where: Base-Base interactions energy: -261.666 where: short stacking energy: -109.575 Base-Backbone interact. energy: -1.407 local terms energy: -149.411490 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -30.840 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -431.558046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558046 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -117.770 Base-Backbone interact. energy: -1.234 local terms energy: -150.814385 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -37.945 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -297.904398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.904398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.904398 (E_RNA) where: Base-Base interactions energy: -164.181 where: short stacking energy: -83.416 Base-Backbone interact. energy: -0.072 local terms energy: -133.651331 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -296.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.691725 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -87.746 Base-Backbone interact. energy: 1.599 local terms energy: -129.076434 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -285.463663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.463663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463663 (E_RNA) where: Base-Base interactions energy: -165.184 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.642 local terms energy: -119.637627 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -4.656 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -156.993986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.993986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.993986 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -53.189 Base-Backbone interact. energy: -1.517 local terms energy: -98.383546 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -595.287759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.287759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.287759 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.981 local terms energy: -200.050389 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -567.973991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973991 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.221 local terms energy: -189.212742 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -513.033218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.033218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.033218 (E_RNA) where: Base-Base interactions energy: -334.278 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.569 local terms energy: -178.185581 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -516.291047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.291047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.291047 (E_RNA) where: Base-Base interactions energy: -346.480 where: short stacking energy: -140.802 Base-Backbone interact. energy: -1.357 local terms energy: -168.454019 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -412.574136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.574136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.574136 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -109.798 Base-Backbone interact. energy: -1.625 local terms energy: -160.857810 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -450.753055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.753055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.753055 (E_RNA) where: Base-Base interactions energy: -295.158 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.389 local terms energy: -155.205881 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -37.134 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -333.768678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.768678 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -93.022 Base-Backbone interact. energy: -2.087 local terms energy: -121.307200 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -13.708 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: 320 Temperature: 1.250000 Total energy: -277.371653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371653 (E_RNA) where: Base-Base interactions energy: -146.620 where: short stacking energy: -59.947 Base-Backbone interact. energy: -1.288 local terms energy: -129.463569 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -309.783371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.783371 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -86.067 Base-Backbone interact. energy: -1.605 local terms energy: -116.469181 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -149.056034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.056034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.056034 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -38.997 Base-Backbone interact. energy: -1.093 local terms energy: -104.255148 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: 6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -582.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372830 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.716 local terms energy: -189.924613 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -50.927 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -564.478278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.478278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.478278 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -155.044 Base-Backbone interact. energy: 0.680 local terms energy: -190.420546 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -510.350064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.350064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.350064 (E_RNA) where: Base-Base interactions energy: -320.126 where: short stacking energy: -132.245 Base-Backbone interact. energy: -0.804 local terms energy: -189.420575 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -488.669464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.669464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.669464 (E_RNA) where: Base-Base interactions energy: -321.697 where: short stacking energy: -134.017 Base-Backbone interact. energy: -1.929 local terms energy: -165.042982 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -425.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.243664 (E_RNA) where: Base-Base interactions energy: -259.532 where: short stacking energy: -119.241 Base-Backbone interact. energy: -0.503 local terms energy: -165.208459 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -457.243736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.243736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243736 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -124.929 Base-Backbone interact. energy: -1.258 local terms energy: -157.669087 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -328.260537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260537 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.940 local terms energy: -137.404786 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -284.641300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.641300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.641300 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -69.718 Base-Backbone interact. energy: 1.179 local terms energy: -122.494466 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -280.537005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.537005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537005 (E_RNA) where: Base-Base interactions energy: -155.183 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.340 local terms energy: -125.014352 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -159.027174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.027174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.027174 (E_RNA) where: Base-Base interactions energy: -43.984 where: short stacking energy: -40.790 Base-Backbone interact. energy: -1.439 local terms energy: -113.603690 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: 5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -590.165385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165385 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -159.806 Base-Backbone interact. energy: -2.351 local terms energy: -193.976473 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -564.250678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250678 (E_RNA) where: Base-Base interactions energy: -378.933 where: short stacking energy: -143.565 Base-Backbone interact. energy: 0.193 local terms energy: -185.510173 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -49.279 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -550.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803058 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -132.243 Base-Backbone interact. energy: -1.281 local terms energy: -188.863525 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.987 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -467.895532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.895532 (E_RNA) where: Base-Base interactions energy: -294.235 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.522 local terms energy: -173.138588 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -31.723 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: 322 Temperature: 1.100000 Total energy: -470.838475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.838475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.838475 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -131.457 Base-Backbone interact. energy: 0.681 local terms energy: -160.531203 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -411.761314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.761314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.761314 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.370 local terms energy: -148.057051 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -28.405 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -298.714102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.714102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.714102 (E_RNA) where: Base-Base interactions energy: -172.593 where: short stacking energy: -82.253 Base-Backbone interact. energy: -0.526 local terms energy: -125.595159 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -285.302181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302181 (E_RNA) where: Base-Base interactions energy: -152.213 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.453 local terms energy: -132.636479 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -281.890879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.890879 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.224 local terms energy: -129.317306 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -163.135582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.135582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.135582 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -49.982 Base-Backbone interact. energy: -1.049 local terms energy: -104.226150 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -593.512639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512639 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.229 local terms energy: -198.472040 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -559.155287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155287 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.058 local terms energy: -178.353201 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -557.496000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496000 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -155.331 Base-Backbone interact. energy: 0.573 local terms energy: -187.199938 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.679 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -510.179586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.179586 (E_RNA) where: Base-Base interactions energy: -333.885 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.546 local terms energy: -175.748446 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -43.378 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -466.042363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.042363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.042363 (E_RNA) where: Base-Base interactions energy: -313.431 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.534 local terms energy: -152.077447 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -382.708847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.708847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.708847 (E_RNA) where: Base-Base interactions energy: -231.481 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.373 local terms energy: -150.855432 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -321.431465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.431465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.431465 (E_RNA) where: Base-Base interactions energy: -180.323 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.352 local terms energy: -140.755567 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -12.478 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -306.598052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.598052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598052 (E_RNA) where: Base-Base interactions energy: -165.877 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.171 local terms energy: -140.550002 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -290.763875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.763875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.763875 (E_RNA) where: Base-Base interactions energy: -166.507 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.868 local terms energy: -123.388956 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -155.535054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.535054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.535054 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -53.150 Base-Backbone interact. energy: 0.326 local terms energy: -101.420197 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -4.396 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -593.290361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290361 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -159.563 Base-Backbone interact. energy: -1.147 local terms energy: -192.930052 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -565.134079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134079 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.548 local terms energy: -174.992369 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -39.297 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -556.618117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618117 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.397 local terms energy: -178.593711 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -501.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417390 (E_RNA) where: Base-Base interactions energy: -330.418 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.312 local terms energy: -170.687804 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -470.181971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.181971 (E_RNA) where: Base-Base interactions energy: -304.570 where: short stacking energy: -133.196 Base-Backbone interact. energy: 0.318 local terms energy: -165.929667 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -395.591379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.591379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.591379 (E_RNA) where: Base-Base interactions energy: -256.389 where: short stacking energy: -109.020 Base-Backbone interact. energy: 0.458 local terms energy: -139.660153 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -334.291021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.291021 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.727 local terms energy: -137.349459 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -11.349 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -291.904321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.904321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.904321 (E_RNA) where: Base-Base interactions energy: -156.034 where: short stacking energy: -76.966 Base-Backbone interact. energy: -0.540 local terms energy: -135.330344 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -290.610921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.610921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.610921 (E_RNA) where: Base-Base interactions energy: -151.871 where: short stacking energy: -74.372 Base-Backbone interact. energy: -0.507 local terms energy: -138.232595 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -158.035892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.035892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.035892 (E_RNA) where: Base-Base interactions energy: -57.308 where: short stacking energy: -43.606 Base-Backbone interact. energy: -0.078 local terms energy: -100.649621 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -13.732 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: 325 Temperature: 0.900000 Total energy: -603.863335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863335 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -157.750 Base-Backbone interact. energy: 0.377 local terms energy: -193.456775 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -51.497 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -562.235418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235418 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.274 local terms energy: -185.673148 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -523.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530106 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.755 local terms energy: -177.202923 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -483.044732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.044732 (E_RNA) where: Base-Base interactions energy: -313.224 where: short stacking energy: -134.275 Base-Backbone interact. energy: 0.073 local terms energy: -169.893772 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -478.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.751726 (E_RNA) where: Base-Base interactions energy: -305.926 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.795 local terms energy: -172.030571 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -389.421340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.421340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.421340 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.076 local terms energy: -150.722836 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -329.049074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.049074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.049074 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -93.424 Base-Backbone interact. energy: 1.008 local terms energy: -127.676690 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -25.100 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: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -296.280163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.280163 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.736 local terms energy: -134.694230 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -285.357459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357459 (E_RNA) where: Base-Base interactions energy: -164.831 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.943 local terms energy: -119.583554 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.889 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: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -156.658369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.658369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.658369 (E_RNA) where: Base-Base interactions energy: -39.404 where: short stacking energy: -36.695 Base-Backbone interact. energy: -1.140 local terms energy: -116.114924 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.597223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597223 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -165.674 Base-Backbone interact. energy: -1.185 local terms energy: -192.207968 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -51.339 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -580.434064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434064 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.344 local terms energy: -197.338879 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -528.005942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.005942 (E_RNA) where: Base-Base interactions energy: -347.228 where: short stacking energy: -142.546 Base-Backbone interact. energy: -1.419 local terms energy: -179.358973 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -44.523 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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -486.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.683853 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.183 local terms energy: -173.048732 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -484.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232137 (E_RNA) where: Base-Base interactions energy: -314.280 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.136 local terms energy: -169.816744 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.625 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -385.413037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413037 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -104.395 Base-Backbone interact. energy: 0.686 local terms energy: -146.496807 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -27.036 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: 326 Temperature: 1.200000 Total energy: -300.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.721030 (E_RNA) where: Base-Base interactions energy: -155.211 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.209 local terms energy: -145.301784 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -21.675 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -301.158854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.158854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.158854 (E_RNA) where: Base-Base interactions energy: -161.273 where: short stacking energy: -74.445 Base-Backbone interact. energy: -1.518 local terms energy: -138.367311 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -278.966044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.966044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.966044 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.244 local terms energy: -116.781901 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -160.861349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.861349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861349 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -57.391 Base-Backbone interact. energy: 1.345 local terms energy: -97.895343 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -601.810665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810665 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.357 local terms energy: -196.314716 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -567.003684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003684 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.494 local terms energy: -187.893553 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -556.904726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.904726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904726 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.974 local terms energy: -183.623109 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -471.365492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.365492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.365492 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.864 local terms energy: -173.433251 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -447.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.803776 (E_RNA) where: Base-Base interactions energy: -275.276 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.059 local terms energy: -172.468551 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -40.113 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -303.910168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.910168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.910168 (E_RNA) where: Base-Base interactions energy: -158.181 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.763 local terms energy: -144.965433 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -390.676301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.676301 (E_RNA) where: Base-Base interactions energy: -247.269 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.488 local terms energy: -142.919155 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -16.928 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -290.295033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.295033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.295033 (E_RNA) where: Base-Base interactions energy: -152.848 where: short stacking energy: -70.753 Base-Backbone interact. energy: -1.628 local terms energy: -135.819039 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -287.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.346256 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.821 local terms energy: -116.505935 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -9.211 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -165.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.681893 (E_RNA) where: Base-Base interactions energy: -59.631 where: short stacking energy: -58.749 Base-Backbone interact. energy: -0.202 local terms energy: -105.849493 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -582.021741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021741 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.261 local terms energy: -192.111273 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.429 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -584.253444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253444 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -154.749 Base-Backbone interact. energy: -1.195 local terms energy: -200.073913 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -49.694 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -541.964088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964088 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.787 local terms energy: -183.397145 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -466.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138532 (E_RNA) where: Base-Base interactions energy: -289.281 where: short stacking energy: -131.913 Base-Backbone interact. energy: -0.830 local terms energy: -176.027372 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -472.561460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561460 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.174 local terms energy: -179.769500 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -304.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.595358 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.472 local terms energy: -138.860365 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -400.151486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.151486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.151486 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.876 local terms energy: -147.715075 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -297.095107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.095107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.095107 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.364 local terms energy: -126.243389 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -273.782802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.782802 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -68.318 Base-Backbone interact. energy: -0.682 local terms energy: -125.997106 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -179.365090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.365090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.365090 (E_RNA) where: Base-Base interactions energy: -60.135 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.987 local terms energy: -118.242550 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -584.701215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.701215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701215 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.642 local terms energy: -196.634273 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -548.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.858453 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -149.126 Base-Backbone interact. energy: -1.019 local terms energy: -183.158550 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -26.736 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -568.362403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362403 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -150.597 Base-Backbone interact. energy: -1.292 local terms energy: -176.767025 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.318 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -488.313311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.313311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.313311 (E_RNA) where: Base-Base interactions energy: -323.343 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.064 local terms energy: -164.906919 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -457.452951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.452951 (E_RNA) where: Base-Base interactions energy: -295.846 where: short stacking energy: -129.513 Base-Backbone interact. energy: 0.460 local terms energy: -162.066354 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -44.472 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: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -390.516679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516679 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -104.854 Base-Backbone interact. energy: 0.265 local terms energy: -155.904584 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -294.036450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.036450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.036450 (E_RNA) where: Base-Base interactions energy: -146.228 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.455 local terms energy: -147.353245 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.389 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -297.534766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.534766 (E_RNA) where: Base-Base interactions energy: -172.706 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.763 local terms energy: -124.065785 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -283.698047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.698047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.698047 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -78.161 Base-Backbone interact. energy: -0.983 local terms energy: -126.546646 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -142.685981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.685981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.685981 (E_RNA) where: Base-Base interactions energy: -49.057 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.429 local terms energy: -93.200155 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: 10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.186456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186456 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -166.206 Base-Backbone interact. energy: 0.406 local terms energy: -195.073728 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.460 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -559.251481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251481 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.285 local terms energy: -192.819924 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -563.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509119 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.484 local terms energy: -178.358342 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.661 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -483.525948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.525948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.525948 (E_RNA) where: Base-Base interactions energy: -297.457 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.290 local terms energy: -185.779231 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -42.733 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -493.989863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989863 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.265 local terms energy: -173.327028 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -405.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.122492 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.270 local terms energy: -150.639512 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -302.781954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781954 (E_RNA) where: Base-Base interactions energy: -165.270 where: short stacking energy: -72.842 Base-Backbone interact. energy: -1.200 local terms energy: -136.312671 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -283.605640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.605640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.605640 (E_RNA) where: Base-Base interactions energy: -163.203 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.731 local terms energy: -119.671656 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -277.062716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.062716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.062716 (E_RNA) where: Base-Base interactions energy: -156.062 where: short stacking energy: -72.946 Base-Backbone interact. energy: 0.507 local terms energy: -121.507540 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -151.107260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.107260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.107260 (E_RNA) where: Base-Base interactions energy: -48.902 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.508 local terms energy: -101.696989 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.205408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205408 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -165.027 Base-Backbone interact. energy: -1.392 local terms energy: -196.926348 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -564.802230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.802230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.802230 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -153.067 Base-Backbone interact. energy: -1.000 local terms energy: -191.936705 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -576.161240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161240 (E_RNA) where: Base-Base interactions energy: -392.491 where: short stacking energy: -146.753 Base-Backbone interact. energy: -1.421 local terms energy: -182.248866 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -44.782 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -497.243937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243937 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.132 local terms energy: -164.441864 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -464.830775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.830775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.830775 (E_RNA) where: Base-Base interactions energy: -307.346 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.359 local terms energy: -157.125768 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -415.457694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.457694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.457694 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.884 local terms energy: -143.617360 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -306.536713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.536713 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -76.208 Base-Backbone interact. energy: -1.751 local terms energy: -138.428429 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -297.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.429282 (E_RNA) where: Base-Base interactions energy: -159.647 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.189 local terms energy: -137.593065 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -266.606399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.606399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.606399 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -67.667 Base-Backbone interact. energy: -1.871 local terms energy: -120.706660 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.354 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -151.145211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.145211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.145211 (E_RNA) where: Base-Base interactions energy: -49.419 where: short stacking energy: -48.465 Base-Backbone interact. energy: 1.690 local terms energy: -103.415347 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: 2.370 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -583.435574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.435574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435574 (E_RNA) where: Base-Base interactions energy: -398.078 where: short stacking energy: -164.872 Base-Backbone interact. energy: 0.690 local terms energy: -186.047971 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -543.787397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787397 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.865 local terms energy: -174.905601 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -565.745474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745474 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -155.444 Base-Backbone interact. energy: -1.280 local terms energy: -187.847599 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -481.099780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099780 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.285 local terms energy: -158.699563 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.002 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -456.311233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.311233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.311233 (E_RNA) where: Base-Base interactions energy: -285.330 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.325 local terms energy: -170.656108 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -45.294 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -395.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.656527 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.326 local terms energy: -153.204493 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.365 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: 332 Temperature: 1.200000 Total energy: -317.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.404857 (E_RNA) where: Base-Base interactions energy: -183.121 where: short stacking energy: -78.968 Base-Backbone interact. energy: 1.410 local terms energy: -135.693986 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -284.182873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.182873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.182873 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -76.537 Base-Backbone interact. energy: -1.450 local terms energy: -134.685509 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -291.766377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.766377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.766377 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -82.341 Base-Backbone interact. energy: -0.023 local terms energy: -125.385264 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -182.030641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.030641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.030641 (E_RNA) where: Base-Base interactions energy: -77.126 where: short stacking energy: -44.758 Base-Backbone interact. energy: -0.925 local terms energy: -103.979010 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -590.988409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988409 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.356 local terms energy: -200.813292 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.564 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -582.846017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846017 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -161.421 Base-Backbone interact. energy: 0.004 local terms energy: -190.445797 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -530.215438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.215438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.215438 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.702 local terms energy: -176.303338 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -478.772884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.772884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772884 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -129.695 Base-Backbone interact. energy: 3.629 local terms energy: -178.353250 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -454.361316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.361316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.361316 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -127.934 Base-Backbone interact. energy: 5.775 local terms energy: -166.520533 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -413.307593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.307593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.307593 (E_RNA) where: Base-Base interactions energy: -264.402 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.586 local terms energy: -148.319901 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.039 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -310.125304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.125304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.125304 (E_RNA) where: Base-Base interactions energy: -173.622 where: short stacking energy: -66.944 Base-Backbone interact. energy: -1.326 local terms energy: -135.177673 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -7.956 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -314.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.275991 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -89.095 Base-Backbone interact. energy: 0.517 local terms energy: -126.366233 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -16.278 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -272.494671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.494671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494671 (E_RNA) where: Base-Base interactions energy: -148.846 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.832 local terms energy: -122.816368 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -157.493064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.493064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.493064 (E_RNA) where: Base-Base interactions energy: -43.831 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.952 local terms energy: -112.710254 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -583.058484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058484 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -157.868 Base-Backbone interact. energy: 2.476 local terms energy: -197.429035 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -576.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349967 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.185 local terms energy: -190.791129 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -549.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507729 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.773 local terms energy: -179.703417 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -48.669 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -465.294711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.294711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294711 (E_RNA) where: Base-Base interactions energy: -290.455 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.856 local terms energy: -173.983453 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -475.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.922045 (E_RNA) where: Base-Base interactions energy: -301.750 where: short stacking energy: -118.762 Base-Backbone interact. energy: -1.690 local terms energy: -172.481252 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -403.126188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.126188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.126188 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -107.914 Base-Backbone interact. energy: 1.491 local terms energy: -155.344053 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -25.002 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -301.637338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.637338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.637338 (E_RNA) where: Base-Base interactions energy: -173.218 where: short stacking energy: -83.906 Base-Backbone interact. energy: -2.325 local terms energy: -126.094224 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.255 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -302.107708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.107708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.107708 (E_RNA) where: Base-Base interactions energy: -169.985 where: short stacking energy: -84.571 Base-Backbone interact. energy: -0.565 local terms energy: -131.557194 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -16.609 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -275.662249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662249 (E_RNA) where: Base-Base interactions energy: -155.010 where: short stacking energy: -65.396 Base-Backbone interact. energy: -1.818 local terms energy: -118.834699 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -8.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -152.780926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.780926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.780926 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -36.289 Base-Backbone interact. energy: 1.381 local terms energy: -110.396236 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -15.502 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.442967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442967 (E_RNA) where: Base-Base interactions energy: -400.614 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.525 local terms energy: -200.304086 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -572.456247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456247 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.043 local terms energy: -190.659147 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -525.606967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.606967 (E_RNA) where: Base-Base interactions energy: -341.114 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.305 local terms energy: -184.188481 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -480.507379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.507379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.507379 (E_RNA) where: Base-Base interactions energy: -299.441 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.222 local terms energy: -180.845339 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -456.554888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.554888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.554888 (E_RNA) where: Base-Base interactions energy: -273.820 where: short stacking energy: -122.998 Base-Backbone interact. energy: -0.399 local terms energy: -182.336236 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -414.928512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.928512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.928512 (E_RNA) where: Base-Base interactions energy: -255.924 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.457 local terms energy: -158.547969 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -25.042 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -292.185896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.185896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185896 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.603 local terms energy: -143.997700 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -286.475403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.475403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.475403 (E_RNA) where: Base-Base interactions energy: -155.185 where: short stacking energy: -68.603 Base-Backbone interact. energy: -0.012 local terms energy: -131.277953 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -275.176965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.176965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.176965 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.961 local terms energy: -119.262251 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -163.164081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.164081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.164081 (E_RNA) where: Base-Base interactions energy: -46.031 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.088 local terms energy: -117.044893 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: 0.395 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.931847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.931847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931847 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -155.558 Base-Backbone interact. energy: 0.874 local terms energy: -190.666835 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -590.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232162 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -148.792 Base-Backbone interact. energy: -2.003 local terms energy: -196.862011 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -519.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299249 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.436 local terms energy: -175.264009 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -41.665 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -493.186092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.186092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186092 (E_RNA) where: Base-Base interactions energy: -322.816 where: short stacking energy: -129.903 Base-Backbone interact. energy: 1.913 local terms energy: -172.283087 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -468.831680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.831680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831680 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -127.886 Base-Backbone interact. energy: -1.317 local terms energy: -167.083909 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -461.696980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.696980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696980 (E_RNA) where: Base-Base interactions energy: -294.956 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.863 local terms energy: -165.877949 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -292.669912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.669912 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -86.870 Base-Backbone interact. energy: 0.067 local terms energy: -133.559178 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -310.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199711 (E_RNA) where: Base-Base interactions energy: -192.552 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.570 local terms energy: -117.077073 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -11.995 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -274.461152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.461152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.461152 (E_RNA) where: Base-Base interactions energy: -146.071 where: short stacking energy: -72.741 Base-Backbone interact. energy: 0.388 local terms energy: -128.777841 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -8.088 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -150.488635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.488635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.488635 (E_RNA) where: Base-Base interactions energy: -44.790 where: short stacking energy: -23.222 Base-Backbone interact. energy: -0.137 local terms energy: -105.561587 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -586.353620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353620 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.013 local terms energy: -189.839396 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.312 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -588.569629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569629 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -167.487 Base-Backbone interact. energy: -1.011 local terms energy: -204.754059 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -530.399079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399079 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -165.813 Base-Backbone interact. energy: 3.372 local terms energy: -186.071324 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -502.837213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.837213 (E_RNA) where: Base-Base interactions energy: -308.738 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.036 local terms energy: -194.063703 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -471.177639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.177639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.177639 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -122.356 Base-Backbone interact. energy: -2.505 local terms energy: -160.983566 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -30.757 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -468.846141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846141 (E_RNA) where: Base-Base interactions energy: -295.967 where: short stacking energy: -127.107 Base-Backbone interact. energy: 0.071 local terms energy: -172.949943 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -303.333991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.333991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.333991 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -85.302 Base-Backbone interact. energy: 0.321 local terms energy: -123.033292 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -289.294204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294204 (E_RNA) where: Base-Base interactions energy: -155.126 where: short stacking energy: -78.318 Base-Backbone interact. energy: 3.738 local terms energy: -137.906728 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -13.194 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -300.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.578000 (E_RNA) where: Base-Base interactions energy: -172.055 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.332 local terms energy: -128.190531 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -158.317547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.317547 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.592 local terms energy: -113.076485 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: 6.659 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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -565.610747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610747 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -154.409 Base-Backbone interact. energy: 2.064 local terms energy: -181.718358 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -30.141 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -581.615282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615282 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.457 local terms energy: -192.018458 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.130 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -527.488498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.488498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488498 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -149.625 Base-Backbone interact. energy: -1.023 local terms energy: -172.692985 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -492.846494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.846494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.846494 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.346 local terms energy: -169.261959 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -465.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715696 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.849 local terms energy: -170.942434 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -428.830950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.830950 (E_RNA) where: Base-Base interactions energy: -290.664 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.443 local terms energy: -137.723231 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -26.651 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: 338 Temperature: 1.200000 Total energy: -318.299484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299484 (E_RNA) where: Base-Base interactions energy: -192.861 where: short stacking energy: -87.148 Base-Backbone interact. energy: -0.771 local terms energy: -124.667784 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -286.183932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.183932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.183932 (E_RNA) where: Base-Base interactions energy: -149.460 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.708 local terms energy: -136.016320 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -159.527956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.527956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.527956 (E_RNA) where: Base-Base interactions energy: -48.056 where: short stacking energy: -44.505 Base-Backbone interact. energy: 0.385 local terms energy: -111.856686 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: 3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -266.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.633203 (E_RNA) where: Base-Base interactions energy: -151.319 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.376 local terms energy: -114.938228 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -571.432918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432918 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -150.042 Base-Backbone interact. energy: 0.498 local terms energy: -187.366805 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -37.659 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: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -583.068256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068256 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.020 local terms energy: -193.402697 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -51.161 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -520.312509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312509 (E_RNA) where: Base-Base interactions energy: -346.630 where: short stacking energy: -150.147 Base-Backbone interact. energy: 0.156 local terms energy: -173.838404 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -499.384910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.384910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384910 (E_RNA) where: Base-Base interactions energy: -323.693 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.836 local terms energy: -174.856004 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -449.446125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.446125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.446125 (E_RNA) where: Base-Base interactions energy: -282.594 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.241 local terms energy: -166.612038 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -447.912589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.912589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.912589 (E_RNA) where: Base-Base interactions energy: -308.951 where: short stacking energy: -130.997 Base-Backbone interact. energy: 0.771 local terms energy: -139.732294 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.507 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -327.207223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.207223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.207223 (E_RNA) where: Base-Base interactions energy: -203.229 where: short stacking energy: -86.847 Base-Backbone interact. energy: -1.772 local terms energy: -122.206084 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -285.041137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.041137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.041137 (E_RNA) where: Base-Base interactions energy: -181.500 where: short stacking energy: -66.011 Base-Backbone interact. energy: -1.797 local terms energy: -101.744095 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -165.447408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.447408 (E_RNA) where: Base-Base interactions energy: -52.459 where: short stacking energy: -41.439 Base-Backbone interact. energy: -2.050 local terms energy: -110.937858 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: 10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -270.914011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.914011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.914011 (E_RNA) where: Base-Base interactions energy: -135.566 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.685 local terms energy: -134.662636 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -8.802 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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -583.582630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582630 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -162.060 Base-Backbone interact. energy: 0.180 local terms energy: -188.238668 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -586.825287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825287 (E_RNA) where: Base-Base interactions energy: -382.920 where: short stacking energy: -160.781 Base-Backbone interact. energy: -1.103 local terms energy: -202.802482 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -506.386513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386513 (E_RNA) where: Base-Base interactions energy: -337.851 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.903 local terms energy: -167.632280 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -501.349458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349458 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -143.665 Base-Backbone interact. energy: -0.496 local terms energy: -170.519520 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -478.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.181926 (E_RNA) where: Base-Base interactions energy: -313.794 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.494 local terms energy: -164.881843 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -16.957 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: 340 Temperature: 1.150000 Total energy: -449.223873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.223873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.223873 (E_RNA) where: Base-Base interactions energy: -281.014 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.795 local terms energy: -167.414826 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.287 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -309.498264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.498264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.498264 (E_RNA) where: Base-Base interactions energy: -176.007 where: short stacking energy: -84.227 Base-Backbone interact. energy: -0.473 local terms energy: -133.018243 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -14.626 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: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -284.422451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.422451 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.467 local terms energy: -130.459109 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -286.645198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.645198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.645198 (E_RNA) where: Base-Base interactions energy: -153.651 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.524 local terms energy: -132.470844 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -156.715418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.715418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.715418 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -42.091 Base-Backbone interact. energy: 0.374 local terms energy: -111.385221 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -2.748 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -582.682562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682562 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.186 local terms energy: -191.995012 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -29.207 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: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -586.868260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.868260 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.217 local terms energy: -180.149343 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -538.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.854457 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -146.276 Base-Backbone interact. energy: 0.636 local terms energy: -174.393385 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.087 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -493.016400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016400 (E_RNA) where: Base-Base interactions energy: -329.209 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.517 local terms energy: -163.290083 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -474.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.849130 (E_RNA) where: Base-Base interactions energy: -311.065 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.221 local terms energy: -163.562815 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -41.089 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -440.095601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.095601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.095601 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.355 local terms energy: -170.291061 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -289.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.492869 (E_RNA) where: Base-Base interactions energy: -157.399 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.213 local terms energy: -131.880573 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -7.505 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -293.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.341294 (E_RNA) where: Base-Base interactions energy: -161.421 where: short stacking energy: -84.364 Base-Backbone interact. energy: 0.681 local terms energy: -132.601947 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -285.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.375998 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.409 local terms energy: -131.802666 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.101 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -146.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.336236 (E_RNA) where: Base-Base interactions energy: -41.971 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.620 local terms energy: -103.746013 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 5.582 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: 342 Temperature: 0.900000 Total energy: -599.636891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.636891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636891 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.977 local terms energy: -197.526167 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -56.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -568.153737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153737 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -148.137 Base-Backbone interact. energy: -0.161 local terms energy: -190.826368 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -46.131 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: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -534.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378045 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -144.085 Base-Backbone interact. energy: -0.324 local terms energy: -159.534508 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -490.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849272 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -137.253 Base-Backbone interact. energy: -1.438 local terms energy: -174.102952 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -468.954494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.954494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.954494 (E_RNA) where: Base-Base interactions energy: -299.467 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.143 local terms energy: -169.345161 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -22.728 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: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -469.798511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.798511 (E_RNA) where: Base-Base interactions energy: -320.903 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.337 local terms energy: -148.558958 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -374.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783016 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -91.622 Base-Backbone interact. energy: 0.051 local terms energy: -130.830894 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -13.500 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: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -276.225922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.225922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.225922 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.006 local terms energy: -116.217588 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -272.275602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.275602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.275602 (E_RNA) where: Base-Base interactions energy: -153.444 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.848 local terms energy: -117.983943 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -167.521600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.521600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.521600 (E_RNA) where: Base-Base interactions energy: -64.759 where: short stacking energy: -39.525 Base-Backbone interact. energy: -1.021 local terms energy: -101.742149 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -596.000167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000167 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -157.637 Base-Backbone interact. energy: -1.431 local terms energy: -188.171568 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -51.951 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: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -550.747990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747990 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.655 local terms energy: -180.486676 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -45.922 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: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -558.948365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948365 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.285 local terms energy: -186.481401 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -489.314457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.314457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314457 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -133.235 Base-Backbone interact. energy: 0.388 local terms energy: -171.212052 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -36.871 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -481.124905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124905 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.612 local terms energy: -167.368723 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -436.099849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.099849 (E_RNA) where: Base-Base interactions energy: -283.812 where: short stacking energy: -110.800 Base-Backbone interact. energy: 0.347 local terms energy: -152.634732 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.356 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -370.311487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311487 (E_RNA) where: Base-Base interactions energy: -243.483 where: short stacking energy: -106.814 Base-Backbone interact. energy: 0.172 local terms energy: -127.000391 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -288.917548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.917548 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -65.457 Base-Backbone interact. energy: -0.289 local terms energy: -127.359383 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -270.619624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.619624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.619624 (E_RNA) where: Base-Base interactions energy: -141.930 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.738 local terms energy: -127.951938 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -146.228951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.228951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.228951 (E_RNA) where: Base-Base interactions energy: -53.184 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.924 local terms energy: -92.120312 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: 4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -591.633738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633738 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.331 local terms energy: -187.691824 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -552.600698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.600698 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -156.396 Base-Backbone interact. energy: 0.592 local terms energy: -179.717517 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -550.730310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730310 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.256 local terms energy: -173.250611 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -465.711358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.711358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711358 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.359 local terms energy: -156.573920 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -459.370691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.370691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370691 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.435 local terms energy: -164.769313 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -457.865769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.865769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.865769 (E_RNA) where: Base-Base interactions energy: -308.727 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.769 local terms energy: -148.370335 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -358.606586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606586 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -83.106 Base-Backbone interact. energy: -1.938 local terms energy: -141.606822 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -16.353 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -289.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.947878 (E_RNA) where: Base-Base interactions energy: -176.119 where: short stacking energy: -80.828 Base-Backbone interact. energy: 2.219 local terms energy: -116.048070 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -272.636370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.636370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.636370 (E_RNA) where: Base-Base interactions energy: -150.866 where: short stacking energy: -80.537 Base-Backbone interact. energy: -0.103 local terms energy: -121.667321 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -15.825 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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -151.830283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.830283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.830283 (E_RNA) where: Base-Base interactions energy: -47.003 where: short stacking energy: -46.137 Base-Backbone interact. energy: -1.653 local terms energy: -103.174098 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -11.259 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -595.246451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246451 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.333 local terms energy: -196.335477 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -578.288002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288002 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -151.832 Base-Backbone interact. energy: -2.444 local terms energy: -190.926570 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -552.028514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028514 (E_RNA) where: Base-Base interactions energy: -356.332 where: short stacking energy: -148.711 Base-Backbone interact. energy: -1.110 local terms energy: -194.586071 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -25.890 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -487.507343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.507343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507343 (E_RNA) where: Base-Base interactions energy: -311.626 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.400 local terms energy: -175.481076 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.871 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -463.685285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.685285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.685285 (E_RNA) where: Base-Base interactions energy: -295.348 where: short stacking energy: -125.975 Base-Backbone interact. energy: 3.125 local terms energy: -171.462963 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -462.676139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.676139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676139 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -124.393 Base-Backbone interact. energy: 0.083 local terms energy: -157.154287 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -370.425430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425430 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -105.536 Base-Backbone interact. energy: 0.543 local terms energy: -131.278815 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -27.445 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -290.685225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.685225 (E_RNA) where: Base-Base interactions energy: -160.715 where: short stacking energy: -83.175 Base-Backbone interact. energy: 0.691 local terms energy: -130.661899 where: bonds (distance) C4'-P energy: -36.469 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -11.401 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -274.394803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.394803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.394803 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -68.691 Base-Backbone interact. energy: 0.684 local terms energy: -122.010012 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -168.670475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.670475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.670475 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -49.224 Base-Backbone interact. energy: 2.192 local terms energy: -104.945352 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -597.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697767 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -156.242 Base-Backbone interact. energy: -1.118 local terms energy: -199.739090 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -570.134529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134529 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.647 local terms energy: -197.835474 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -522.366727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.366727 (E_RNA) where: Base-Base interactions energy: -341.375 where: short stacking energy: -133.668 Base-Backbone interact. energy: -1.186 local terms energy: -179.805501 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -45.257 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -509.260955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.260955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260955 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -134.967 Base-Backbone interact. energy: -0.228 local terms energy: -181.583305 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -43.265 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -483.526027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.526027 (E_RNA) where: Base-Base interactions energy: -315.650 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.539 local terms energy: -167.336912 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -453.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.080465 (E_RNA) where: Base-Base interactions energy: -301.869 where: short stacking energy: -120.323 Base-Backbone interact. energy: -0.770 local terms energy: -150.441090 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -403.941134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.941134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941134 (E_RNA) where: Base-Base interactions energy: -246.394 where: short stacking energy: -112.661 Base-Backbone interact. energy: -1.314 local terms energy: -156.232737 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -31.075 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: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -298.251262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.251262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.251262 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -77.623 Base-Backbone interact. energy: 0.770 local terms energy: -134.618264 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -24.556 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: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -277.441449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.441449 (E_RNA) where: Base-Base interactions energy: -150.324 where: short stacking energy: -75.131 Base-Backbone interact. energy: 1.156 local terms energy: -128.273222 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -160.504440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.504440 (E_RNA) where: Base-Base interactions energy: -52.912 where: short stacking energy: -37.262 Base-Backbone interact. energy: 2.057 local terms energy: -109.649553 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -586.594140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594140 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -152.125 Base-Backbone interact. energy: -2.932 local terms energy: -198.905289 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -577.836496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836496 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.871 local terms energy: -198.828266 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -516.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810140 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -146.146 Base-Backbone interact. energy: 0.151 local terms energy: -175.138813 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -498.615175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615175 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -130.903 Base-Backbone interact. energy: 0.138 local terms energy: -176.136771 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -473.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092931 (E_RNA) where: Base-Base interactions energy: -291.949 where: short stacking energy: -123.805 Base-Backbone interact. energy: 0.002 local terms energy: -181.145247 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -35.684 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -446.459218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.459218 (E_RNA) where: Base-Base interactions energy: -294.037 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.197 local terms energy: -152.225901 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -381.895301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895301 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -105.735 Base-Backbone interact. energy: -1.596 local terms energy: -139.532424 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -22.999 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -295.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752605 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.490 local terms energy: -105.097358 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -0.006 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -291.215773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.215773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.215773 (E_RNA) where: Base-Base interactions energy: -151.875 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.592 local terms energy: -138.748904 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -155.446827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.446827 (E_RNA) where: Base-Base interactions energy: -53.225 where: short stacking energy: -49.444 Base-Backbone interact. energy: -0.760 local terms energy: -101.461923 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 3.825 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: 348 Temperature: 0.900000 Total energy: -595.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816175 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.706 local terms energy: -194.970109 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -582.700031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700031 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.871 local terms energy: -186.425402 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.964 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: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -503.262307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.262307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.262307 (E_RNA) where: Base-Base interactions energy: -324.308 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.351 local terms energy: -178.603307 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -26.913 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -506.229933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229933 (E_RNA) where: Base-Base interactions energy: -332.935 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.451 local terms energy: -172.843695 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -473.703416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.703416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703416 (E_RNA) where: Base-Base interactions energy: -322.277 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.260 local terms energy: -151.166449 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -21.368 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: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -461.330792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330792 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -126.171 Base-Backbone interact. energy: -0.017 local terms energy: -151.124240 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -396.797814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797814 (E_RNA) where: Base-Base interactions energy: -274.361 where: short stacking energy: -130.211 Base-Backbone interact. energy: -1.574 local terms energy: -120.862734 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -308.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.636910 (E_RNA) where: Base-Base interactions energy: -167.478 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.426 local terms energy: -140.732651 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -13.843 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -275.606701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.606701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.606701 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -67.132 Base-Backbone interact. energy: -1.054 local terms energy: -124.403672 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -5.114 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: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -151.715885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.715885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.715885 (E_RNA) where: Base-Base interactions energy: -49.516 where: short stacking energy: -38.733 Base-Backbone interact. energy: -0.695 local terms energy: -101.505291 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -608.216811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.216811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.216811 (E_RNA) where: Base-Base interactions energy: -399.923 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.687 local terms energy: -207.606852 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -595.100738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100738 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -162.952 Base-Backbone interact. energy: -2.509 local terms energy: -198.450779 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -528.067928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.067928 (E_RNA) where: Base-Base interactions energy: -345.349 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.456 local terms energy: -182.263367 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -47.194 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: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -493.250109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.250109 (E_RNA) where: Base-Base interactions energy: -322.653 where: short stacking energy: -124.762 Base-Backbone interact. energy: -0.062 local terms energy: -170.534922 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -468.546975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.546975 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -119.142 Base-Backbone interact. energy: 0.576 local terms energy: -178.386497 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.939 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -432.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.783107 (E_RNA) where: Base-Base interactions energy: -281.415 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.204 local terms energy: -151.163883 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -398.870049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.870049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.870049 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -104.709 Base-Backbone interact. energy: 0.954 local terms energy: -158.422242 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -30.380 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: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -342.350887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.350887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.350887 (E_RNA) where: Base-Base interactions energy: -215.265 where: short stacking energy: -101.729 Base-Backbone interact. energy: -1.196 local terms energy: -125.890475 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -21.841 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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -275.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379584 (E_RNA) where: Base-Base interactions energy: -154.516 where: short stacking energy: -80.150 Base-Backbone interact. energy: -0.575 local terms energy: -120.288263 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -10.703 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -152.230061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.230061 (E_RNA) where: Base-Base interactions energy: -63.019 where: short stacking energy: -33.824 Base-Backbone interact. energy: -1.509 local terms energy: -87.701340 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: 12.710 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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -591.384169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384169 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.360 local terms energy: -198.745814 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -586.295449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295449 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.069 local terms energy: -195.886090 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -522.207042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.207042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207042 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.475 local terms energy: -185.143427 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -26.146 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: 350 Temperature: 1.050000 Total energy: -496.184737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184737 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -149.272 Base-Backbone interact. energy: -1.303 local terms energy: -167.082463 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -45.862 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -479.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823119 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -145.622 Base-Backbone interact. energy: 1.919 local terms energy: -161.063038 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.742 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -450.318689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.318689 (E_RNA) where: Base-Base interactions energy: -297.303 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.173 local terms energy: -152.842581 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -380.004347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.004347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.004347 (E_RNA) where: Base-Base interactions energy: -236.726 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.419 local terms energy: -142.859497 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -343.295011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.295011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.295011 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.137 local terms energy: -118.695148 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -13.849 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: 350 Temperature: 1.300000 Total energy: -270.459415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.459415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459415 (E_RNA) where: Base-Base interactions energy: -156.776 where: short stacking energy: -66.210 Base-Backbone interact. energy: -2.053 local terms energy: -111.630474 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -142.460050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.460050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.460050 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -24.527 Base-Backbone interact. energy: -1.132 local terms energy: -99.983987 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.512 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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -606.138239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138239 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.116 local terms energy: -195.128770 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -587.089205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089205 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.979 local terms energy: -184.945148 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -520.848604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848604 (E_RNA) where: Base-Base interactions energy: -341.674 where: short stacking energy: -140.964 Base-Backbone interact. energy: 0.298 local terms energy: -179.472076 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -476.498683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.498683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.498683 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.063 local terms energy: -171.071534 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -36.665 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -483.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706361 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.356 local terms energy: -170.598163 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -438.239275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.239275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239275 (E_RNA) where: Base-Base interactions energy: -280.364 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.112 local terms energy: -157.763027 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -393.808039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.808039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.808039 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.241 local terms energy: -149.089402 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -14.766 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -290.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.243551 (E_RNA) where: Base-Base interactions energy: -145.338 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.247 local terms energy: -144.658716 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -287.895859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.895859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.895859 (E_RNA) where: Base-Base interactions energy: -166.246 where: short stacking energy: -72.888 Base-Backbone interact. energy: -1.794 local terms energy: -119.855350 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -5.786 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: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -150.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.714037 (E_RNA) where: Base-Base interactions energy: -50.647 where: short stacking energy: -40.679 Base-Backbone interact. energy: 0.169 local terms energy: -100.235916 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: 9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.104836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104836 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -160.053 Base-Backbone interact. energy: -1.123 local terms energy: -197.002152 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -573.895229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895229 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.202 local terms energy: -191.888890 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -548.146210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146210 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -161.916 Base-Backbone interact. energy: 0.078 local terms energy: -190.543217 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -467.299032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.299032 (E_RNA) where: Base-Base interactions energy: -288.517 where: short stacking energy: -126.643 Base-Backbone interact. energy: -0.913 local terms energy: -177.869469 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -29.767 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -459.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591022 (E_RNA) where: Base-Base interactions energy: -297.693 where: short stacking energy: -134.597 Base-Backbone interact. energy: 1.145 local terms energy: -163.043221 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -462.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.007171 (E_RNA) where: Base-Base interactions energy: -303.854 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.408 local terms energy: -157.745458 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -38.404 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: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -317.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.124860 (E_RNA) where: Base-Base interactions energy: -186.797 where: short stacking energy: -79.251 Base-Backbone interact. energy: -2.651 local terms energy: -127.676947 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -367.074779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.074779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.074779 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -94.199 Base-Backbone interact. energy: 2.514 local terms energy: -142.856869 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -292.577999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.577999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.577999 (E_RNA) where: Base-Base interactions energy: -162.189 where: short stacking energy: -77.590 Base-Backbone interact. energy: 1.089 local terms energy: -131.478897 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -168.085213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.085213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.085213 (E_RNA) where: Base-Base interactions energy: -74.560 where: short stacking energy: -50.545 Base-Backbone interact. energy: -0.040 local terms energy: -93.484574 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -600.090418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090418 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -166.239 Base-Backbone interact. energy: -1.106 local terms energy: -196.389561 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -550.957431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957431 (E_RNA) where: Base-Base interactions energy: -365.485 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.227 local terms energy: -185.245748 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -556.388648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388648 (E_RNA) where: Base-Base interactions energy: -363.299 where: short stacking energy: -153.849 Base-Backbone interact. energy: 0.597 local terms energy: -193.686517 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -53.804 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: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -486.487323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487323 (E_RNA) where: Base-Base interactions energy: -313.276 where: short stacking energy: -131.031 Base-Backbone interact. energy: -1.356 local terms energy: -171.855263 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -451.899659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.899659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.899659 (E_RNA) where: Base-Base interactions energy: -298.856 where: short stacking energy: -123.551 Base-Backbone interact. energy: -0.722 local terms energy: -152.321947 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -455.443741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.443741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.443741 (E_RNA) where: Base-Base interactions energy: -303.386 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.406 local terms energy: -151.651149 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.728 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -321.603426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.603426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.603426 (E_RNA) where: Base-Base interactions energy: -179.897 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.677 local terms energy: -141.028676 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -375.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.584242 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.554 local terms energy: -142.189302 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -307.827317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.827317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.827317 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.508 local terms energy: -123.008885 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -154.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.904889 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -36.801 Base-Backbone interact. energy: 0.856 local terms energy: -98.763967 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: 8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -581.711675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711675 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.144 local terms energy: -190.297148 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -537.908462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908462 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.123 local terms energy: -176.648934 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -551.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150135 (E_RNA) where: Base-Base interactions energy: -358.662 where: short stacking energy: -140.725 Base-Backbone interact. energy: -1.083 local terms energy: -191.405340 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -484.931387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.931387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931387 (E_RNA) where: Base-Base interactions energy: -306.169 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.023 local terms energy: -178.739486 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -34.156 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -482.462434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.462434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.462434 (E_RNA) where: Base-Base interactions energy: -327.846 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.324 local terms energy: -154.291899 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -442.368187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.368187 (E_RNA) where: Base-Base interactions energy: -278.548 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.464 local terms energy: -163.356684 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -403.491072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.491072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.491072 (E_RNA) where: Base-Base interactions energy: -253.921 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.814 local terms energy: -148.756239 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -280.632396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.632396 (E_RNA) where: Base-Base interactions energy: -141.963 where: short stacking energy: -69.619 Base-Backbone interact. energy: 0.999 local terms energy: -139.667736 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -286.965556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.965556 (E_RNA) where: Base-Base interactions energy: -166.379 where: short stacking energy: -75.821 Base-Backbone interact. energy: 0.283 local terms energy: -120.869224 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -155.155312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.155312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.155312 (E_RNA) where: Base-Base interactions energy: -53.626 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.435 local terms energy: -101.094125 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -591.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753264 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.883 local terms energy: -194.382278 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -55.778 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -578.576239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576239 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.414 local terms energy: -180.563681 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -520.574098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574098 (E_RNA) where: Base-Base interactions energy: -344.430 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.085 local terms energy: -176.059374 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.046 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -468.354916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354916 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -127.586 Base-Backbone interact. energy: -0.253 local terms energy: -162.608059 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -31.395 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -452.599281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.599281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.599281 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.271 local terms energy: -161.590956 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -452.605491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.605491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.605491 (E_RNA) where: Base-Base interactions energy: -293.824 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.430 local terms energy: -158.351281 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -437.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.046800 (E_RNA) where: Base-Base interactions energy: -283.553 where: short stacking energy: -121.690 Base-Backbone interact. energy: 4.096 local terms energy: -157.589904 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -309.595714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.595714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.595714 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.255 local terms energy: -131.580521 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -16.733 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: 355 Temperature: 1.300000 Total energy: -292.841601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.841601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.841601 (E_RNA) where: Base-Base interactions energy: -163.844 where: short stacking energy: -85.955 Base-Backbone interact. energy: 1.488 local terms energy: -130.485107 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -146.327297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.327297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.327297 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -29.122 Base-Backbone interact. energy: 1.345 local terms energy: -100.888562 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -576.495517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495517 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -146.832 Base-Backbone interact. energy: -1.143 local terms energy: -191.220657 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -561.838067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838067 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.338 local terms energy: -176.577411 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -42.133 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: 356 Temperature: 1.000000 Total energy: -521.695698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.695698 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -144.491 Base-Backbone interact. energy: 0.676 local terms energy: -183.735105 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -42.139 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -480.754281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.754281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.754281 (E_RNA) where: Base-Base interactions energy: -314.568 where: short stacking energy: -121.172 Base-Backbone interact. energy: -1.234 local terms energy: -164.952801 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -29.265 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: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -444.859528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.859528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.859528 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.840 local terms energy: -170.790102 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -442.698921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698921 (E_RNA) where: Base-Base interactions energy: -286.700 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.793 local terms energy: -155.205925 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -417.132594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.132594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.132594 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.055 local terms energy: -154.542590 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -290.693814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.693814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.693814 (E_RNA) where: Base-Base interactions energy: -156.947 where: short stacking energy: -77.995 Base-Backbone interact. energy: 0.597 local terms energy: -134.343260 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -18.955 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -277.683543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.683543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.683543 (E_RNA) where: Base-Base interactions energy: -155.833 where: short stacking energy: -78.052 Base-Backbone interact. energy: 0.665 local terms energy: -122.515564 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -140.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.339381 (E_RNA) where: Base-Base interactions energy: -38.082 where: short stacking energy: -32.738 Base-Backbone interact. energy: 1.108 local terms energy: -103.365612 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -577.391146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391146 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -157.797 Base-Backbone interact. energy: -1.453 local terms energy: -187.761669 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -567.939125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939125 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -161.307 Base-Backbone interact. energy: -1.549 local terms energy: -178.495444 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -516.346094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346094 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.353 local terms energy: -170.040067 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -508.839213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.839213 (E_RNA) where: Base-Base interactions energy: -322.456 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.302 local terms energy: -186.081224 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -456.578936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578936 (E_RNA) where: Base-Base interactions energy: -289.362 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.328 local terms energy: -166.888668 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -42.009 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: 357 Temperature: 1.150000 Total energy: -444.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.275144 (E_RNA) where: Base-Base interactions energy: -280.759 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.940 local terms energy: -162.576331 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -423.737476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.737476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.737476 (E_RNA) where: Base-Base interactions energy: -272.100 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.311 local terms energy: -151.326756 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -31.010 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -293.656812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656812 (E_RNA) where: Base-Base interactions energy: -163.934 where: short stacking energy: -86.055 Base-Backbone interact. energy: 0.756 local terms energy: -130.478755 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -27.745 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -272.816824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.816824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.816824 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -66.709 Base-Backbone interact. energy: 1.629 local terms energy: -116.567214 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -156.134337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.134337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.134337 (E_RNA) where: Base-Base interactions energy: -59.610 where: short stacking energy: -37.592 Base-Backbone interact. energy: -0.876 local terms energy: -95.648377 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: 4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -588.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515351 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -164.772 Base-Backbone interact. energy: -2.008 local terms energy: -195.867535 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -55.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -574.681949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681949 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.580 local terms energy: -192.809247 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -504.810715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810715 (E_RNA) where: Base-Base interactions energy: -341.092 where: short stacking energy: -134.646 Base-Backbone interact. energy: -1.209 local terms energy: -162.509698 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -40.804 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -505.527652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527652 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.206 local terms energy: -181.010255 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -23.632 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -466.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679361 (E_RNA) where: Base-Base interactions energy: -314.958 where: short stacking energy: -142.695 Base-Backbone interact. energy: -0.083 local terms energy: -151.638784 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.400 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -422.677504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.677504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.677504 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.468 local terms energy: -157.349579 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -418.007426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.007426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.007426 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -102.226 Base-Backbone interact. energy: -1.859 local terms energy: -162.972139 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -25.583 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -291.391140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.391140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.391140 (E_RNA) where: Base-Base interactions energy: -157.720 where: short stacking energy: -77.879 Base-Backbone interact. energy: 0.022 local terms energy: -133.693349 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -268.642968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.642968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.642968 (E_RNA) where: Base-Base interactions energy: -156.852 where: short stacking energy: -65.773 Base-Backbone interact. energy: -0.646 local terms energy: -111.144615 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -157.741599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.741599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.741599 (E_RNA) where: Base-Base interactions energy: -54.431 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.538 local terms energy: -102.771872 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.429 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -588.082303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082303 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.219 local terms energy: -195.404413 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -583.385036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385036 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.651 local terms energy: -190.833506 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -56.788 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -526.145136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.145136 (E_RNA) where: Base-Base interactions energy: -349.718 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.727 local terms energy: -175.700029 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -537.198718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.198718 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -144.444 Base-Backbone interact. energy: -1.823 local terms energy: -174.322528 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -459.796871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.796871 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -127.268 Base-Backbone interact. energy: -1.456 local terms energy: -169.646891 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -401.746461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.746461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.746461 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -107.994 Base-Backbone interact. energy: -0.252 local terms energy: -145.526017 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -23.144 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -411.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.108475 (E_RNA) where: Base-Base interactions energy: -267.378 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.690 local terms energy: -143.040572 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -343.799620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.799620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.799620 (E_RNA) where: Base-Base interactions energy: -206.001 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.293 local terms energy: -137.505354 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -277.820314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820314 (E_RNA) where: Base-Base interactions energy: -143.103 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.696 local terms energy: -134.021184 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -159.361009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.361009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361009 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -52.545 Base-Backbone interact. energy: -0.515 local terms energy: -94.428251 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -597.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446872 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.226 local terms energy: -195.946502 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -570.684627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684627 (E_RNA) where: Base-Base interactions energy: -379.663 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.148 local terms energy: -190.873560 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -27.998 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: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -573.537575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.537575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537575 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.812 local terms energy: -167.441905 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -531.201487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.201487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.201487 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.619 local terms energy: -176.411466 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -40.225 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -442.085247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.085247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.085247 (E_RNA) where: Base-Base interactions energy: -276.983 where: short stacking energy: -110.907 Base-Backbone interact. energy: 0.012 local terms energy: -165.114510 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -32.896 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -405.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.806610 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.573 local terms energy: -146.464363 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -442.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.904473 (E_RNA) where: Base-Base interactions energy: -293.678 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.750 local terms energy: -148.476648 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -303.680921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.680921 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -79.702 Base-Backbone interact. energy: -1.696 local terms energy: -125.804924 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -255.192384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.192384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.192384 (E_RNA) where: Base-Base interactions energy: -125.687 where: short stacking energy: -68.416 Base-Backbone interact. energy: -0.730 local terms energy: -128.775240 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -152.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.074681 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -32.181 Base-Backbone interact. energy: 2.158 local terms energy: -116.317896 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -588.495295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495295 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.937 local terms energy: -189.143587 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -570.976626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976626 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -162.352 Base-Backbone interact. energy: -1.183 local terms energy: -193.172955 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -574.126471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126471 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.624 local terms energy: -179.841487 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -46.989 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -490.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960363 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.562 local terms energy: -172.767750 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -486.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754073 (E_RNA) where: Base-Base interactions energy: -320.490 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.858 local terms energy: -165.405702 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -465.279724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.279724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279724 (E_RNA) where: Base-Base interactions energy: -288.969 where: short stacking energy: -119.644 Base-Backbone interact. energy: 1.982 local terms energy: -178.292743 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -381.586132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.586132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.586132 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.704 local terms energy: -135.767433 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -279.058065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.058065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.058065 (E_RNA) where: Base-Base interactions energy: -163.839 where: short stacking energy: -69.995 Base-Backbone interact. energy: 0.770 local terms energy: -115.988779 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -238.226738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.226738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.226738 (E_RNA) where: Base-Base interactions energy: -109.274 where: short stacking energy: -56.012 Base-Backbone interact. energy: 0.445 local terms energy: -129.398618 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -9.753 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -147.229167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.229167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.229167 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.721 local terms energy: -96.393135 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -598.816526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816526 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -158.630 Base-Backbone interact. energy: 0.902 local terms energy: -200.828882 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -569.954202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954202 (E_RNA) where: Base-Base interactions energy: -377.019 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.420 local terms energy: -192.515413 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -52.547 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -561.042294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.042294 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.187 local terms energy: -186.084332 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -490.073042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.073042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073042 (E_RNA) where: Base-Base interactions energy: -331.813 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.155 local terms energy: -158.105611 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -512.107577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107577 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -140.698 Base-Backbone interact. energy: 0.548 local terms energy: -177.576819 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -23.539 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: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -455.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.991127 (E_RNA) where: Base-Base interactions energy: -293.004 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.571 local terms energy: -162.415206 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -391.328698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.328698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328698 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -115.991 Base-Backbone interact. energy: -1.058 local terms energy: -135.876739 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -25.078 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -298.693059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.693059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.693059 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.239 local terms energy: -138.880659 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -232.936475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.936475 (E_RNA) where: Base-Base interactions energy: -124.445 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.829 local terms energy: -107.662344 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -158.584353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.584353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.584353 (E_RNA) where: Base-Base interactions energy: -53.562 where: short stacking energy: -46.062 Base-Backbone interact. energy: 1.185 local terms energy: -106.207371 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -595.206882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.206882 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.816 local terms energy: -196.239740 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -575.517404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517404 (E_RNA) where: Base-Base interactions energy: -393.239 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.798 local terms energy: -181.481213 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -562.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526548 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.296 local terms energy: -185.288982 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -52.434 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -491.622643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622643 (E_RNA) where: Base-Base interactions energy: -316.264 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.172 local terms energy: -175.185854 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -497.583229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583229 (E_RNA) where: Base-Base interactions energy: -329.945 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.278 local terms energy: -167.360188 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -458.960166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.960166 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -130.179 Base-Backbone interact. energy: 0.032 local terms energy: -161.551528 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -395.563985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.563985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.563985 (E_RNA) where: Base-Base interactions energy: -252.831 where: short stacking energy: -122.013 Base-Backbone interact. energy: 0.263 local terms energy: -142.996199 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -303.705164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705164 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -74.857 Base-Backbone interact. energy: 0.256 local terms energy: -122.896086 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -214.928147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.928147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.928147 (E_RNA) where: Base-Base interactions energy: -114.500 where: short stacking energy: -63.539 Base-Backbone interact. energy: 0.771 local terms energy: -101.199062 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -156.921921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.921921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.921921 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -40.184 Base-Backbone interact. energy: 2.114 local terms energy: -88.587301 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: 11.659 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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -592.788480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788480 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -161.320 Base-Backbone interact. energy: 0.008 local terms energy: -196.710149 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -56.651 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: 364 Temperature: 0.950000 Total energy: -577.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821034 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.256 local terms energy: -188.166368 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -560.193896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193896 (E_RNA) where: Base-Base interactions energy: -386.984 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.624 local terms energy: -172.585946 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -44.106 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: 364 Temperature: 1.050000 Total energy: -498.283856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.283856 (E_RNA) where: Base-Base interactions energy: -322.633 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.010 local terms energy: -175.641216 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -476.224304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.224304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.224304 (E_RNA) where: Base-Base interactions energy: -307.677 where: short stacking energy: -113.044 Base-Backbone interact. energy: -0.807 local terms energy: -167.739593 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -36.398 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -464.360360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.360360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.360360 (E_RNA) where: Base-Base interactions energy: -300.370 where: short stacking energy: -123.456 Base-Backbone interact. energy: -0.543 local terms energy: -163.447017 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -34.248 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -405.931587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.931587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.931587 (E_RNA) where: Base-Base interactions energy: -249.602 where: short stacking energy: -102.820 Base-Backbone interact. energy: 1.672 local terms energy: -158.001946 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -26.055 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -293.353143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.353143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.353143 (E_RNA) where: Base-Base interactions energy: -153.575 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.454 local terms energy: -139.324629 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -158.929512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.929512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.929512 (E_RNA) where: Base-Base interactions energy: -54.108 where: short stacking energy: -38.579 Base-Backbone interact. energy: -0.376 local terms energy: -104.445359 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -5.920 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: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -146.140810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140810 (E_RNA) where: Base-Base interactions energy: -50.303 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.261 local terms energy: -95.576876 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: 10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -599.497613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497613 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -168.069 Base-Backbone interact. energy: 0.706 local terms energy: -202.955953 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -54.634 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -576.789764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789764 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.384 local terms energy: -189.065748 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -54.625 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -558.790655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.790655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790655 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.879 local terms energy: -182.614019 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -473.109574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109574 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.080 local terms energy: -166.495979 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -490.660663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660663 (E_RNA) where: Base-Base interactions energy: -308.232 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.037 local terms energy: -182.391715 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -441.114785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.114785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.114785 (E_RNA) where: Base-Base interactions energy: -277.049 where: short stacking energy: -126.501 Base-Backbone interact. energy: 0.014 local terms energy: -164.079634 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -397.691468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.691468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.691468 (E_RNA) where: Base-Base interactions energy: -261.502 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.436 local terms energy: -135.753457 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -282.461041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.461041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.461041 (E_RNA) where: Base-Base interactions energy: -153.581 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.478 local terms energy: -128.402120 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -19.758 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -162.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.329489 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -21.914 Base-Backbone interact. energy: 0.855 local terms energy: -103.950849 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: 6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -153.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.388532 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -34.502 Base-Backbone interact. energy: -1.712 local terms energy: -111.122699 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: 7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.293498 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.560 local terms energy: -194.719723 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.157 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -577.354738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354738 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -151.635 Base-Backbone interact. energy: 0.646 local terms energy: -191.247396 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.349404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349404 (E_RNA) where: Base-Base interactions energy: -370.730 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.181 local terms energy: -194.439105 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -54.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -476.518356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.518356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.518356 (E_RNA) where: Base-Base interactions energy: -303.000 where: short stacking energy: -126.143 Base-Backbone interact. energy: 1.083 local terms energy: -174.601643 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -36.630 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -465.209486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.209486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.209486 (E_RNA) where: Base-Base interactions energy: -303.430 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.801 local terms energy: -160.978144 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.786 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: 366 Temperature: 1.150000 Total energy: -455.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.112438 (E_RNA) where: Base-Base interactions energy: -287.497 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.125 local terms energy: -167.490851 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -385.658098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.658098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.658098 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -106.177 Base-Backbone interact. energy: -0.247 local terms energy: -151.619522 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -23.833 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -278.988675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.988675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.988675 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -70.969 Base-Backbone interact. energy: 0.003 local terms energy: -123.871210 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -11.836 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -165.075752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.075752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.075752 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -42.545 Base-Backbone interact. energy: 0.860 local terms energy: -108.124772 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -149.690214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.690214 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.563 local terms energy: -103.935587 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -1.355 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692605 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.374 local terms energy: -197.825189 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -590.669774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.669774 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.459 local terms energy: -195.173276 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -565.924877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924877 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.388 local terms energy: -184.078173 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -487.974500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974500 (E_RNA) where: Base-Base interactions energy: -315.398 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.115 local terms energy: -172.461777 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -41.289 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -459.680079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.680079 (E_RNA) where: Base-Base interactions energy: -290.161 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.674 local terms energy: -168.844240 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -36.494 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: 367 Temperature: 1.150000 Total energy: -402.834778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.834778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.834778 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.103 local terms energy: -168.289550 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -27.344 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -404.251863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.251863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.251863 (E_RNA) where: Base-Base interactions energy: -265.429 where: short stacking energy: -104.599 Base-Backbone interact. energy: 0.164 local terms energy: -138.986575 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -291.547506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.547506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.547506 (E_RNA) where: Base-Base interactions energy: -151.548 where: short stacking energy: -79.599 Base-Backbone interact. energy: 2.501 local terms energy: -142.501357 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -10.052 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: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -181.820998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.820998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.820998 (E_RNA) where: Base-Base interactions energy: -80.881 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.725 local terms energy: -100.214747 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: 9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -170.218062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.218062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.218062 (E_RNA) where: Base-Base interactions energy: -50.545 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.055 local terms energy: -119.617936 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -590.412840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412840 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.856 local terms energy: -191.140874 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -52.343 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -582.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802374 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -145.733 Base-Backbone interact. energy: -1.250 local terms energy: -199.970734 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -33.687 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -551.407180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407180 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -157.293 Base-Backbone interact. energy: 0.203 local terms energy: -184.769360 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -517.752842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.752842 (E_RNA) where: Base-Base interactions energy: -331.175 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.345 local terms energy: -186.233310 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -465.197385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.197385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197385 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -134.762 Base-Backbone interact. energy: -0.454 local terms energy: -156.163387 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -406.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.016054 (E_RNA) where: Base-Base interactions energy: -245.327 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.474 local terms energy: -160.215020 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -403.085298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.085298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.085298 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.196 local terms energy: -138.162734 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -278.905130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.905130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.905130 (E_RNA) where: Base-Base interactions energy: -158.530 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.464 local terms energy: -119.911385 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -15.617 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -201.363816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.363816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.363816 (E_RNA) where: Base-Base interactions energy: -74.919 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.843 local terms energy: -125.601305 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -3.232 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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -163.564139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.564139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564139 (E_RNA) where: Base-Base interactions energy: -73.722 where: short stacking energy: -54.300 Base-Backbone interact. energy: -0.804 local terms energy: -89.038702 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -588.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.930700 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.382 local terms energy: -190.192972 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -590.739749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739749 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.195 local terms energy: -196.063513 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.596 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -580.236537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236537 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -157.606 Base-Backbone interact. energy: 1.858 local terms energy: -182.464087 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -489.888017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.888017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888017 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.286 local terms energy: -170.840757 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -493.108850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.108850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.108850 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.120 local terms energy: -173.591770 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.388 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -406.178730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.178730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.178730 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.828 local terms energy: -155.879047 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -401.138646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.138646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138646 (E_RNA) where: Base-Base interactions energy: -250.200 where: short stacking energy: -102.992 Base-Backbone interact. energy: -1.518 local terms energy: -149.420514 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -30.308 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -286.034100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.034100 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.701 local terms energy: -135.832097 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -178.251098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.251098 (E_RNA) where: Base-Base interactions energy: -54.119 where: short stacking energy: -45.768 Base-Backbone interact. energy: 2.822 local terms energy: -126.953602 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -149.302131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.302131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.302131 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.766 local terms energy: -95.235499 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: 4.171 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.552398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.552398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.552398 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -173.507 Base-Backbone interact. energy: -1.977 local terms energy: -192.371653 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -587.286454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.286454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286454 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.817 local terms energy: -184.456453 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -574.086048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086048 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -157.496 Base-Backbone interact. energy: -1.136 local terms energy: -186.800940 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -461.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.985840 (E_RNA) where: Base-Base interactions energy: -295.216 where: short stacking energy: -114.550 Base-Backbone interact. energy: -1.245 local terms energy: -165.524705 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -486.538216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.538216 (E_RNA) where: Base-Base interactions energy: -318.339 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.162 local terms energy: -168.036730 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -400.900299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.900299 (E_RNA) where: Base-Base interactions energy: -257.320 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.519 local terms energy: -143.061135 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -23.229 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -403.316685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.316685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316685 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -105.024 Base-Backbone interact. energy: 1.133 local terms energy: -153.464703 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -278.482828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.482828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.482828 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -68.564 Base-Backbone interact. energy: -1.111 local terms energy: -124.953436 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -160.673275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.673275 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.984 local terms energy: -85.244572 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: 8.860 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -144.979411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.979411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.979411 (E_RNA) where: Base-Base interactions energy: -29.501 where: short stacking energy: -20.709 Base-Backbone interact. energy: 0.592 local terms energy: -116.071032 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: 9.958 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.744757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.744757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.744757 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -178.143 Base-Backbone interact. energy: -2.116 local terms energy: -190.036780 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -58.190 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -591.402235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402235 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -150.583 Base-Backbone interact. energy: 1.041 local terms energy: -194.198259 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -572.090350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090350 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -156.632 Base-Backbone interact. energy: 0.406 local terms energy: -203.232193 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -483.939494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939494 (E_RNA) where: Base-Base interactions energy: -308.615 where: short stacking energy: -121.699 Base-Backbone interact. energy: 0.993 local terms energy: -176.318000 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -39.460 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -487.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.156026 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.107 local terms energy: -160.871415 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -37.974 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -408.752822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.752822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.752822 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -124.412 Base-Backbone interact. energy: 0.212 local terms energy: -145.755759 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -385.309748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.309748 (E_RNA) where: Base-Base interactions energy: -242.446 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.353 local terms energy: -142.510281 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -24.692 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: 371 Temperature: 1.250000 Total energy: -289.802892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.802892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.802892 (E_RNA) where: Base-Base interactions energy: -148.694 where: short stacking energy: -78.415 Base-Backbone interact. energy: -1.357 local terms energy: -139.752031 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -164.231135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.231135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.231135 (E_RNA) where: Base-Base interactions energy: -47.077 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.079 local terms energy: -117.075741 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -162.911519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.911519 (E_RNA) where: Base-Base interactions energy: -54.005 where: short stacking energy: -45.994 Base-Backbone interact. energy: 0.226 local terms energy: -109.132862 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -5.590 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -596.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.389897 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.614 local terms energy: -196.385585 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -52.347 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -592.338396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.338396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338396 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.502 local terms energy: -179.305146 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -576.790384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790384 (E_RNA) where: Base-Base interactions energy: -387.705 where: short stacking energy: -145.372 Base-Backbone interact. energy: 0.074 local terms energy: -189.158889 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -469.821592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.821592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.821592 (E_RNA) where: Base-Base interactions energy: -308.070 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.683 local terms energy: -161.069016 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -474.399053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.399053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399053 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.295 local terms energy: -176.576880 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -43.764 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -398.510087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.510087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.510087 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -100.853 Base-Backbone interact. energy: -0.960 local terms energy: -173.048967 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -389.975786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.975786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975786 (E_RNA) where: Base-Base interactions energy: -253.641 where: short stacking energy: -105.475 Base-Backbone interact. energy: 0.210 local terms energy: -136.544041 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -295.515598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.515598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.515598 (E_RNA) where: Base-Base interactions energy: -159.504 where: short stacking energy: -68.117 Base-Backbone interact. energy: 0.076 local terms energy: -136.088163 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -12.369 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -168.156488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.156488 (E_RNA) where: Base-Base interactions energy: -56.724 where: short stacking energy: -53.197 Base-Backbone interact. energy: -0.405 local terms energy: -111.028086 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -6.147 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -142.112835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.112835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112835 (E_RNA) where: Base-Base interactions energy: -41.955 where: short stacking energy: -39.843 Base-Backbone interact. energy: 2.664 local terms energy: -102.822258 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.835 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.750955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750955 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.626 local terms energy: -195.507391 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -585.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433759 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.153 local terms energy: -184.856797 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -56.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -569.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352805 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.898 local terms energy: -179.760013 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -454.692469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.692469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.692469 (E_RNA) where: Base-Base interactions energy: -291.752 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.859 local terms energy: -162.081062 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.118 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: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -478.124640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.124640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.124640 (E_RNA) where: Base-Base interactions energy: -312.812 where: short stacking energy: -129.360 Base-Backbone interact. energy: -1.829 local terms energy: -163.483062 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -404.150507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.150507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.150507 (E_RNA) where: Base-Base interactions energy: -270.961 where: short stacking energy: -116.711 Base-Backbone interact. energy: 6.058 local terms energy: -139.248124 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -405.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.962771 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -107.711 Base-Backbone interact. energy: -1.547 local terms energy: -139.515421 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -282.000367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.000367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.000367 (E_RNA) where: Base-Base interactions energy: -151.237 where: short stacking energy: -77.300 Base-Backbone interact. energy: 0.203 local terms energy: -130.966227 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -158.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.905986 (E_RNA) where: Base-Base interactions energy: -49.683 where: short stacking energy: -41.200 Base-Backbone interact. energy: 0.439 local terms energy: -109.662369 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -153.095653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.095653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.095653 (E_RNA) where: Base-Base interactions energy: -44.284 where: short stacking energy: -33.725 Base-Backbone interact. energy: -0.833 local terms energy: -107.978735 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.144 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.452342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452342 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -160.579 Base-Backbone interact. energy: 0.183 local terms energy: -194.237279 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -576.891936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891936 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.407 local terms energy: -195.375117 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876941 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -152.971 Base-Backbone interact. energy: 0.279 local terms energy: -182.661989 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -455.663463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.663463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.663463 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.435 local terms energy: -172.740040 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -463.343938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.343938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.343938 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.680 local terms energy: -160.873651 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -406.403393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.403393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.403393 (E_RNA) where: Base-Base interactions energy: -254.901 where: short stacking energy: -110.666 Base-Backbone interact. energy: 0.585 local terms energy: -152.086969 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -28.814 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -388.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.257209 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.596 local terms energy: -152.061771 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -294.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.720623 (E_RNA) where: Base-Base interactions energy: -166.987 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.139 local terms energy: -127.594760 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -173.390896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.390896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.390896 (E_RNA) where: Base-Base interactions energy: -69.429 where: short stacking energy: -41.303 Base-Backbone interact. energy: -2.567 local terms energy: -101.394930 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -158.924691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.924691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924691 (E_RNA) where: Base-Base interactions energy: -58.768 where: short stacking energy: -39.972 Base-Backbone interact. energy: 0.453 local terms energy: -100.609249 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -598.695321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.695321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.695321 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -171.301 Base-Backbone interact. energy: 0.903 local terms energy: -197.570655 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -582.211232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211232 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -141.301 Base-Backbone interact. energy: -3.026 local terms energy: -181.510657 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -560.500131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500131 (E_RNA) where: Base-Base interactions energy: -367.186 where: short stacking energy: -157.492 Base-Backbone interact. energy: -2.552 local terms energy: -190.762307 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -54.772 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -487.261785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261785 (E_RNA) where: Base-Base interactions energy: -312.740 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.532 local terms energy: -173.989928 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -474.788853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.788853 (E_RNA) where: Base-Base interactions energy: -294.885 where: short stacking energy: -123.349 Base-Backbone interact. energy: -1.623 local terms energy: -178.281646 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -427.960048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.960048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.960048 (E_RNA) where: Base-Base interactions energy: -265.636 where: short stacking energy: -99.770 Base-Backbone interact. energy: 0.151 local terms energy: -162.474786 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -399.209417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.209417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.209417 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.806 local terms energy: -149.927915 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -295.379451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.379451 (E_RNA) where: Base-Base interactions energy: -164.564 where: short stacking energy: -73.671 Base-Backbone interact. energy: -0.326 local terms energy: -130.489257 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -177.992345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.992345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.992345 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.794 local terms energy: -125.010040 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -9.585 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -143.041651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.041651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.041651 (E_RNA) where: Base-Base interactions energy: -39.299 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.248 local terms energy: -103.494877 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: 7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -609.101876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101876 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.352 local terms energy: -198.688949 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -582.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789286 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -144.553 Base-Backbone interact. energy: 2.675 local terms energy: -194.837400 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -556.917308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917308 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -160.653 Base-Backbone interact. energy: 1.879 local terms energy: -172.152075 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -490.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413853 (E_RNA) where: Base-Base interactions energy: -309.180 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.474 local terms energy: -180.760099 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -415.170555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.170555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.170555 (E_RNA) where: Base-Base interactions energy: -262.690 where: short stacking energy: -110.489 Base-Backbone interact. energy: -1.884 local terms energy: -150.596223 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -444.315799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.315799 (E_RNA) where: Base-Base interactions energy: -285.681 where: short stacking energy: -111.561 Base-Backbone interact. energy: -2.005 local terms energy: -156.630490 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -34.292 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -382.361471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.361471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.361471 (E_RNA) where: Base-Base interactions energy: -237.652 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.384 local terms energy: -144.325865 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -325.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.444396 (E_RNA) where: Base-Base interactions energy: -183.168 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.207 local terms energy: -142.069410 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -13.250 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: 376 Temperature: 1.300000 Total energy: -161.676614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.676614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.676614 (E_RNA) where: Base-Base interactions energy: -46.052 where: short stacking energy: -44.619 Base-Backbone interact. energy: -1.165 local terms energy: -114.459380 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -153.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.829485 (E_RNA) where: Base-Base interactions energy: -64.523 where: short stacking energy: -41.776 Base-Backbone interact. energy: -0.705 local terms energy: -88.602052 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572226 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.761 local terms energy: -194.197007 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -47.852 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: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -584.365035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365035 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.338 local terms energy: -197.548285 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -575.437570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437570 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.374 local terms energy: -199.360965 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -467.046541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.046541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.046541 (E_RNA) where: Base-Base interactions energy: -315.517 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.407 local terms energy: -151.122373 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.891 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -427.497878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.497878 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -111.711 Base-Backbone interact. energy: -2.333 local terms energy: -163.752431 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -466.088507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088507 (E_RNA) where: Base-Base interactions energy: -302.521 where: short stacking energy: -126.418 Base-Backbone interact. energy: 0.534 local terms energy: -164.101341 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -312.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.196612 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.260 local terms energy: -139.632270 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -282.027570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.027570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027570 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -70.021 Base-Backbone interact. energy: -1.877 local terms energy: -134.789649 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -153.248444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.248444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.248444 (E_RNA) where: Base-Base interactions energy: -62.590 where: short stacking energy: -44.332 Base-Backbone interact. energy: -0.491 local terms energy: -90.167517 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: 5.473 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: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -152.983768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.983768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.983768 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -50.587 Base-Backbone interact. energy: 1.036 local terms energy: -100.180745 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -597.747608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747608 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.376 local terms energy: -191.854299 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -583.750691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750691 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.488 local terms energy: -181.589124 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -560.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485899 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -152.348 Base-Backbone interact. energy: 0.466 local terms energy: -178.641656 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -480.720746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.720746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.720746 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -142.280 Base-Backbone interact. energy: 0.514 local terms energy: -167.685131 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -450.104156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.104156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.104156 (E_RNA) where: Base-Base interactions energy: -301.615 where: short stacking energy: -126.795 Base-Backbone interact. energy: 0.036 local terms energy: -148.524907 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -438.450005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.450005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.450005 (E_RNA) where: Base-Base interactions energy: -289.691 where: short stacking energy: -119.423 Base-Backbone interact. energy: 2.142 local terms energy: -150.900890 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -297.294451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.294451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.294451 (E_RNA) where: Base-Base interactions energy: -161.315 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.631 local terms energy: -135.348960 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -6.953 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -286.512193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.512193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.512193 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -79.855 Base-Backbone interact. energy: 0.396 local terms energy: -126.691284 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -178.210650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.210650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.210650 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.835 local terms energy: -115.649345 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -154.104080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.104080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.104080 (E_RNA) where: Base-Base interactions energy: -58.409 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.579 local terms energy: -95.116532 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -609.211191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211191 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -165.585 Base-Backbone interact. energy: -1.049 local terms energy: -194.588698 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -574.085967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085967 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.175 local terms energy: -192.534704 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -554.321162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321162 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.061 local terms energy: -181.301712 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -479.692995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.692995 (E_RNA) where: Base-Base interactions energy: -313.049 where: short stacking energy: -129.319 Base-Backbone interact. energy: -1.387 local terms energy: -165.256482 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -416.104287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.104287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104287 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -118.630 Base-Backbone interact. energy: -0.441 local terms energy: -142.992809 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -463.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643095 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.348 local terms energy: -156.973290 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -292.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811865 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.233 local terms energy: -125.564763 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -280.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.239570 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -83.137 Base-Backbone interact. energy: -0.351 local terms energy: -124.867726 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -10.301 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -162.676147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.676147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.676147 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -37.353 Base-Backbone interact. energy: -0.109 local terms energy: -108.704719 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -152.261182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.261182 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.320 local terms energy: -116.145875 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -601.482918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482918 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.173 local terms energy: -204.477487 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -588.352711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352711 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -155.523 Base-Backbone interact. energy: -2.096 local terms energy: -191.473505 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -44.018 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -562.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339005 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -155.124 Base-Backbone interact. energy: 2.127 local terms energy: -193.862644 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -496.887864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.887864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.887864 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.192 local terms energy: -172.910366 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -45.012 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -479.468726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468726 (E_RNA) where: Base-Base interactions energy: -303.382 where: short stacking energy: -139.442 Base-Backbone interact. energy: -2.177 local terms energy: -173.909637 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -397.599305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.599305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.599305 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -106.109 Base-Backbone interact. energy: 1.035 local terms energy: -159.503067 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -314.229475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.229475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.229475 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.242 local terms energy: -129.773808 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -14.134 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -285.104937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.104937 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.776 local terms energy: -122.981757 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -151.046598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.046598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.046598 (E_RNA) where: Base-Base interactions energy: -59.118 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.496 local terms energy: -91.432947 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -12.318 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -153.242427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.242427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.242427 (E_RNA) where: Base-Base interactions energy: -55.127 where: short stacking energy: -37.371 Base-Backbone interact. energy: 0.455 local terms energy: -98.569482 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: 4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -592.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279727 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.637 local terms energy: -196.075853 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -574.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729164 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.702 local terms energy: -183.408338 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -562.953101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953101 (E_RNA) where: Base-Base interactions energy: -372.028 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.250 local terms energy: -190.674753 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -57.810 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -519.880260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880260 (E_RNA) where: Base-Base interactions energy: -352.079 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.285 local terms energy: -167.515839 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.310 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -468.153632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.153632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.153632 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -135.703 Base-Backbone interact. energy: 2.034 local terms energy: -167.266848 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -41.650 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: 381 Temperature: 1.150000 Total energy: -446.678037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.678037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.678037 (E_RNA) where: Base-Base interactions energy: -292.700 where: short stacking energy: -127.043 Base-Backbone interact. energy: -1.133 local terms energy: -152.845052 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -314.156714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.156714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.156714 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.447 local terms energy: -134.188781 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -292.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.648057 (E_RNA) where: Base-Base interactions energy: -172.345 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.358 local terms energy: -119.945690 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -169.675694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.675694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.675694 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.307 local terms energy: -119.129966 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -168.966242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.966242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.966242 (E_RNA) where: Base-Base interactions energy: -57.316 where: short stacking energy: -37.270 Base-Backbone interact. energy: -0.459 local terms energy: -111.191375 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -596.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666673 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.558 local terms energy: -193.232710 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -582.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066464 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.850 local terms energy: -177.442085 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -549.547213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.547213 (E_RNA) where: Base-Base interactions energy: -363.217 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.922 local terms energy: -185.409118 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.185 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -503.619513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.619513 (E_RNA) where: Base-Base interactions energy: -315.983 where: short stacking energy: -131.116 Base-Backbone interact. energy: -1.498 local terms energy: -186.138462 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -44.695 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -449.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.954135 (E_RNA) where: Base-Base interactions energy: -281.106 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.048 local terms energy: -168.800426 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.185 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -445.884443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.884443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.884443 (E_RNA) where: Base-Base interactions energy: -276.105 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.532 local terms energy: -169.247382 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -302.136249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.136249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.136249 (E_RNA) where: Base-Base interactions energy: -171.374 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.284 local terms energy: -130.478448 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -311.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.839477 (E_RNA) where: Base-Base interactions energy: -192.006 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.160 local terms energy: -119.673258 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -160.302093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.302093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.302093 (E_RNA) where: Base-Base interactions energy: -55.831 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.573 local terms energy: -103.897968 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -179.213297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.213297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.213297 (E_RNA) where: Base-Base interactions energy: -65.396 where: short stacking energy: -65.493 Base-Backbone interact. energy: 1.057 local terms energy: -114.874303 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -581.054882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.054882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.054882 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -166.482 Base-Backbone interact. energy: 2.608 local terms energy: -189.918616 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -47.916 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -565.979066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979066 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.167 local terms energy: -193.099957 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -564.392923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.392923 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.566 local terms energy: -178.102230 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -459.358490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358490 (E_RNA) where: Base-Base interactions energy: -296.338 where: short stacking energy: -127.710 Base-Backbone interact. energy: 1.907 local terms energy: -164.928073 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -465.336746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.336746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.336746 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.017 local terms energy: -163.733540 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -452.729551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729551 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.944 local terms energy: -157.821792 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -294.722223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.722223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722223 (E_RNA) where: Base-Base interactions energy: -166.574 where: short stacking energy: -83.904 Base-Backbone interact. energy: 0.141 local terms energy: -128.288604 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -11.716 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -276.075093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.075093 (E_RNA) where: Base-Base interactions energy: -155.444 where: short stacking energy: -77.644 Base-Backbone interact. energy: 1.984 local terms energy: -122.615176 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -209.189325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.189325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.189325 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.647 local terms energy: -103.808621 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.076 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -155.451572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.451572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.451572 (E_RNA) where: Base-Base interactions energy: -42.044 where: short stacking energy: -37.437 Base-Backbone interact. energy: -0.857 local terms energy: -112.550689 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: 7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -584.763062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763062 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -160.416 Base-Backbone interact. energy: -1.454 local terms energy: -200.935023 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -561.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455717 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.259 local terms energy: -187.534830 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -572.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276184 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.387 local terms energy: -173.368909 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -452.814836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.814836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.814836 (E_RNA) where: Base-Base interactions energy: -283.184 where: short stacking energy: -123.085 Base-Backbone interact. energy: -2.152 local terms energy: -167.478985 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -483.326037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326037 (E_RNA) where: Base-Base interactions energy: -307.998 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.297 local terms energy: -175.031256 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -458.432737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.432737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.432737 (E_RNA) where: Base-Base interactions energy: -291.780 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.339 local terms energy: -166.313360 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.096 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -310.200268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.200268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.200268 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -92.895 Base-Backbone interact. energy: -1.481 local terms energy: -143.306542 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -305.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.485411 (E_RNA) where: Base-Base interactions energy: -168.435 where: short stacking energy: -76.724 Base-Backbone interact. energy: -0.597 local terms energy: -136.453284 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -14.005 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -190.309603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.309603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.309603 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -52.725 Base-Backbone interact. energy: -1.113 local terms energy: -120.304363 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -1.881 tors. eta vs tors. theta energy: -3.395 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -150.858077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.858077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.858077 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -27.006 Base-Backbone interact. energy: -0.287 local terms energy: -109.382818 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: 8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -571.564408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564408 (E_RNA) where: Base-Base interactions energy: -374.403 where: short stacking energy: -166.856 Base-Backbone interact. energy: -2.508 local terms energy: -194.653638 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -26.231 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -577.081854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081854 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.326 local terms energy: -192.674535 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -559.717859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717859 (E_RNA) where: Base-Base interactions energy: -377.272 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.802 local terms energy: -181.643336 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -46.998 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -510.514629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.514629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.514629 (E_RNA) where: Base-Base interactions energy: -331.687 where: short stacking energy: -150.273 Base-Backbone interact. energy: -1.294 local terms energy: -177.533303 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -449.913930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.913930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.913930 (E_RNA) where: Base-Base interactions energy: -285.003 where: short stacking energy: -122.652 Base-Backbone interact. energy: -0.923 local terms energy: -163.987450 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.821 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -466.216590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216590 (E_RNA) where: Base-Base interactions energy: -302.188 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.613 local terms energy: -163.415608 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -320.864093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.864093 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.673 local terms energy: -130.214414 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -282.630896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.630896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630896 (E_RNA) where: Base-Base interactions energy: -136.309 where: short stacking energy: -66.089 Base-Backbone interact. energy: 1.247 local terms energy: -147.569547 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -15.667 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -174.333772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.333772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.333772 (E_RNA) where: Base-Base interactions energy: -47.609 where: short stacking energy: -44.906 Base-Backbone interact. energy: 0.092 local terms energy: -126.817198 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.190 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -158.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.227532 (E_RNA) where: Base-Base interactions energy: -55.451 where: short stacking energy: -44.658 Base-Backbone interact. energy: 1.487 local terms energy: -104.264134 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: 10.166 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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -574.315203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315203 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -149.199 Base-Backbone interact. energy: -2.658 local terms energy: -194.642924 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -567.632961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.632961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632961 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.645 local terms energy: -189.138292 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.535 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -575.415815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415815 (E_RNA) where: Base-Base interactions energy: -386.175 where: short stacking energy: -154.002 Base-Backbone interact. energy: 0.402 local terms energy: -189.642829 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -500.817905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.817905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.817905 (E_RNA) where: Base-Base interactions energy: -326.103 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.100 local terms energy: -174.615310 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -44.073 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: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -497.565803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565803 (E_RNA) where: Base-Base interactions energy: -319.638 where: short stacking energy: -140.058 Base-Backbone interact. energy: -1.039 local terms energy: -176.888752 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -448.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.910594 (E_RNA) where: Base-Base interactions energy: -281.268 where: short stacking energy: -121.108 Base-Backbone interact. energy: -1.039 local terms energy: -166.603553 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -33.657 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -286.589110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.589110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.589110 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -77.551 Base-Backbone interact. energy: -0.735 local terms energy: -123.616001 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -305.887400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.887400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887400 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -74.403 Base-Backbone interact. energy: 2.180 local terms energy: -132.210502 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -16.365 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -172.909335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.909335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.909335 (E_RNA) where: Base-Base interactions energy: -60.365 where: short stacking energy: -32.141 Base-Backbone interact. energy: 1.048 local terms energy: -113.591709 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: 2.794 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: 386 Temperature: 1.350000 Total energy: -151.341684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.341684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.341684 (E_RNA) where: Base-Base interactions energy: -48.450 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.703 local terms energy: -102.188869 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 11.787 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -593.075249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075249 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.472 local terms energy: -189.871143 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -562.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904274 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.216 local terms energy: -180.274566 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -559.803457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803457 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -147.850 Base-Backbone interact. energy: -1.838 local terms energy: -194.903341 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -503.281934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281934 (E_RNA) where: Base-Base interactions energy: -339.151 where: short stacking energy: -144.355 Base-Backbone interact. energy: -0.098 local terms energy: -164.033280 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -40.341 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: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -486.232410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.232410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232410 (E_RNA) where: Base-Base interactions energy: -323.171 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.523 local terms energy: -162.538154 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.087 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -452.630646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.630646 (E_RNA) where: Base-Base interactions energy: -287.173 where: short stacking energy: -122.477 Base-Backbone interact. energy: 0.567 local terms energy: -166.024667 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -315.724298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.724298 (E_RNA) where: Base-Base interactions energy: -167.089 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.578 local terms energy: -148.057421 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -11.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -285.491522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.491522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491522 (E_RNA) where: Base-Base interactions energy: -163.640 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.569 local terms energy: -121.282655 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -177.195237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.195237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.195237 (E_RNA) where: Base-Base interactions energy: -67.750 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.276 local terms energy: -109.169286 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -163.022450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.022450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.022450 (E_RNA) where: Base-Base interactions energy: -53.246 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.670 local terms energy: -109.106620 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -582.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608924 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.103 local terms energy: -197.554879 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -55.225 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -567.117213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117213 (E_RNA) where: Base-Base interactions energy: -383.780 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.222 local terms energy: -183.115320 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -26.434 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -553.842418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842418 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.865 local terms energy: -186.279900 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -505.804602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.804602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.804602 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.685 local terms energy: -165.381110 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -45.862 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -475.614113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.614113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614113 (E_RNA) where: Base-Base interactions energy: -320.232 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.426 local terms energy: -154.955527 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -456.872137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.872137 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -125.658 Base-Backbone interact. energy: -0.085 local terms energy: -150.971958 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.754 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -302.545658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.545658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.545658 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -81.960 Base-Backbone interact. energy: 0.287 local terms energy: -127.447505 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -13.468 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -290.671352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.671352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.671352 (E_RNA) where: Base-Base interactions energy: -156.966 where: short stacking energy: -72.167 Base-Backbone interact. energy: 0.954 local terms energy: -134.659802 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -13.539 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -168.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.443431 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.340 local terms energy: -106.156988 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -156.485596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.485596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.485596 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -35.598 Base-Backbone interact. energy: -0.692 local terms energy: -99.513366 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: 5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -572.829269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829269 (E_RNA) where: Base-Base interactions energy: -383.262 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.493 local terms energy: -189.073917 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -570.393211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393211 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -165.001 Base-Backbone interact. energy: -1.383 local terms energy: -187.550493 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -55.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -569.455869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.455869 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -152.030 Base-Backbone interact. energy: -1.271 local terms energy: -196.034993 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -477.936792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.936792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936792 (E_RNA) where: Base-Base interactions energy: -328.814 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.019 local terms energy: -149.104033 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -488.205599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205599 (E_RNA) where: Base-Base interactions energy: -315.324 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.813 local terms energy: -172.068632 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -42.201 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -434.776450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.776450 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.188 local terms energy: -155.126715 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -28.266 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -291.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.808935 (E_RNA) where: Base-Base interactions energy: -176.591 where: short stacking energy: -90.158 Base-Backbone interact. energy: -1.978 local terms energy: -113.239506 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -16.027 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -313.206046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.206046 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.789 local terms energy: -130.447284 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -15.239 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: 389 Temperature: 1.300000 Total energy: -166.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618671 (E_RNA) where: Base-Base interactions energy: -58.992 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.820 local terms energy: -106.806498 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -158.476779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.476779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.476779 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.898 local terms energy: -101.995137 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: 4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -575.873108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873108 (E_RNA) where: Base-Base interactions energy: -385.465 where: short stacking energy: -168.378 Base-Backbone interact. energy: 0.549 local terms energy: -190.957629 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -566.692257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692257 (E_RNA) where: Base-Base interactions energy: -368.750 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.185 local terms energy: -197.758112 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -53.843 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -548.997452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997452 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -165.949 Base-Backbone interact. energy: -1.534 local terms energy: -171.187969 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -475.938620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.938620 (E_RNA) where: Base-Base interactions energy: -305.788 where: short stacking energy: -123.941 Base-Backbone interact. energy: -1.035 local terms energy: -169.115799 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -24.100 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -475.382267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.382267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.382267 (E_RNA) where: Base-Base interactions energy: -306.496 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.218 local terms energy: -168.668270 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -36.764 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -449.902396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.902396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.902396 (E_RNA) where: Base-Base interactions energy: -297.977 where: short stacking energy: -118.538 Base-Backbone interact. energy: 1.280 local terms energy: -153.205839 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -305.335466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335466 (E_RNA) where: Base-Base interactions energy: -162.004 where: short stacking energy: -84.650 Base-Backbone interact. energy: 0.668 local terms energy: -144.000064 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -281.687565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.687565 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.448 local terms energy: -127.067789 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -182.841669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.841669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.841669 (E_RNA) where: Base-Base interactions energy: -66.736 where: short stacking energy: -64.521 Base-Backbone interact. energy: 5.524 local terms energy: -121.630194 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -14.165 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -154.620911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.620911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.620911 (E_RNA) where: Base-Base interactions energy: -49.634 where: short stacking energy: -37.235 Base-Backbone interact. energy: -0.087 local terms energy: -104.899814 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 6.003 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -585.090117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.090117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.090117 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.159 local terms energy: -198.419312 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -579.569395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569395 (E_RNA) where: Base-Base interactions energy: -379.840 where: short stacking energy: -154.166 Base-Backbone interact. energy: 0.106 local terms energy: -199.836057 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -525.954276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.954276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.954276 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.023 local terms energy: -183.750346 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -486.090395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.090395 (E_RNA) where: Base-Base interactions energy: -331.913 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.230 local terms energy: -153.947626 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -38.114 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: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -452.074904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.074904 (E_RNA) where: Base-Base interactions energy: -282.253 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.491 local terms energy: -169.330712 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -41.064 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -437.253145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.253145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.253145 (E_RNA) where: Base-Base interactions energy: -277.604 where: short stacking energy: -115.663 Base-Backbone interact. energy: 0.741 local terms energy: -160.390156 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -350.210818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.210818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.210818 (E_RNA) where: Base-Base interactions energy: -207.349 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.784 local terms energy: -142.076967 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -280.257539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257539 (E_RNA) where: Base-Base interactions energy: -150.620 where: short stacking energy: -73.234 Base-Backbone interact. energy: 0.177 local terms energy: -129.814019 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -161.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.037057 (E_RNA) where: Base-Base interactions energy: -55.906 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.431 local terms energy: -104.700125 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: 4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -154.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.070954 (E_RNA) where: Base-Base interactions energy: -47.351 where: short stacking energy: -45.753 Base-Backbone interact. energy: -0.952 local terms energy: -105.768329 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -576.890856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890856 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -155.038 Base-Backbone interact. energy: 0.441 local terms energy: -186.292164 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -48.428 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -562.523303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523303 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -149.217 Base-Backbone interact. energy: -1.057 local terms energy: -188.228575 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -550.722522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722522 (E_RNA) where: Base-Base interactions energy: -356.280 where: short stacking energy: -126.427 Base-Backbone interact. energy: -1.501 local terms energy: -192.941684 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -497.826529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.826529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.826529 (E_RNA) where: Base-Base interactions energy: -328.016 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.370 local terms energy: -169.441484 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.376 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -479.516985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.516985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516985 (E_RNA) where: Base-Base interactions energy: -307.875 where: short stacking energy: -129.673 Base-Backbone interact. energy: -1.717 local terms energy: -169.925369 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -31.952 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -443.399662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.399662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.399662 (E_RNA) where: Base-Base interactions energy: -279.188 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.639 local terms energy: -163.571947 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -33.558 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: 392 Temperature: 1.200000 Total energy: -322.538019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.538019 (E_RNA) where: Base-Base interactions energy: -178.177 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.251 local terms energy: -144.109860 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -20.998 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -284.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112170 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -62.139 Base-Backbone interact. energy: -0.661 local terms energy: -129.706562 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -180.521294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.521294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.521294 (E_RNA) where: Base-Base interactions energy: -60.791 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.367 local terms energy: -119.363407 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -163.888488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.888488 (E_RNA) where: Base-Base interactions energy: -58.202 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.118 local terms energy: -105.568460 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -576.437752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437752 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.149 local terms energy: -186.640567 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -578.228359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.228359 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -154.455 Base-Backbone interact. energy: -1.005 local terms energy: -189.120203 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -29.371 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: 393 Temperature: 1.000000 Total energy: -555.213089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.213089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213089 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -142.975 Base-Backbone interact. energy: 0.140 local terms energy: -186.770939 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -45.476 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -477.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.403964 (E_RNA) where: Base-Base interactions energy: -295.747 where: short stacking energy: -126.765 Base-Backbone interact. energy: -1.397 local terms energy: -180.260011 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -468.744192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.744192 (E_RNA) where: Base-Base interactions energy: -297.849 where: short stacking energy: -128.990 Base-Backbone interact. energy: 1.044 local terms energy: -171.939295 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -455.034324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.034324 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -134.151 Base-Backbone interact. energy: -0.241 local terms energy: -156.181260 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -324.788937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788937 (E_RNA) where: Base-Base interactions energy: -184.717 where: short stacking energy: -100.849 Base-Backbone interact. energy: 0.482 local terms energy: -140.553769 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -171.025344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.025344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.025344 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -36.473 Base-Backbone interact. energy: 0.056 local terms energy: -104.823926 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: 5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -294.910441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.910441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910441 (E_RNA) where: Base-Base interactions energy: -162.807 where: short stacking energy: -75.999 Base-Backbone interact. energy: 2.684 local terms energy: -134.787877 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -19.553 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -161.990727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.990727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.990727 (E_RNA) where: Base-Base interactions energy: -69.646 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.626 local terms energy: -91.719287 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -7.199 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -579.575714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575714 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.661 local terms energy: -176.421229 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -556.255661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255661 (E_RNA) where: Base-Base interactions energy: -369.083 where: short stacking energy: -154.182 Base-Backbone interact. energy: -2.963 local terms energy: -184.210180 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -561.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.278167 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.231 local terms energy: -187.257842 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -499.308779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.308779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.308779 (E_RNA) where: Base-Base interactions energy: -322.752 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.911 local terms energy: -175.645326 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -436.928154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.928154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928154 (E_RNA) where: Base-Base interactions energy: -282.190 where: short stacking energy: -108.972 Base-Backbone interact. energy: -1.008 local terms energy: -153.730080 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -457.295059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.295059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.295059 (E_RNA) where: Base-Base interactions energy: -277.520 where: short stacking energy: -113.167 Base-Backbone interact. energy: -1.172 local terms energy: -178.603322 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -36.747 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -353.273685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.273685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.273685 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -83.770 Base-Backbone interact. energy: -1.306 local terms energy: -143.929100 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -25.292 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: 394 Temperature: 1.250000 Total energy: -176.099684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.099684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.099684 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -50.171 Base-Backbone interact. energy: -0.654 local terms energy: -118.702387 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -268.580669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.580669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.580669 (E_RNA) where: Base-Base interactions energy: -142.582 where: short stacking energy: -56.085 Base-Backbone interact. energy: -1.087 local terms energy: -124.912348 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -167.271352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.271352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.271352 (E_RNA) where: Base-Base interactions energy: -68.629 where: short stacking energy: -33.791 Base-Backbone interact. energy: 3.690 local terms energy: -102.332372 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: 8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -584.338832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338832 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -149.562 Base-Backbone interact. energy: -1.455 local terms energy: -200.725516 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -590.988638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988638 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.346 local terms energy: -183.599284 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -536.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888918 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.418 local terms energy: -180.381290 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -498.686585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686585 (E_RNA) where: Base-Base interactions energy: -332.687 where: short stacking energy: -129.587 Base-Backbone interact. energy: 0.282 local terms energy: -166.281473 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -42.383 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -467.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.921364 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -129.547 Base-Backbone interact. energy: 0.248 local terms energy: -172.715863 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -447.885990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.885990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.885990 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -122.460 Base-Backbone interact. energy: -1.037 local terms energy: -155.761248 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -350.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185480 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.654 local terms energy: -114.965177 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -11.704 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -303.805703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.805703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.805703 (E_RNA) where: Base-Base interactions energy: -176.329 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.840 local terms energy: -126.635940 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -192.657544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.657544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.657544 (E_RNA) where: Base-Base interactions energy: -76.802 where: short stacking energy: -49.495 Base-Backbone interact. energy: 1.374 local terms energy: -117.228940 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -167.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.866621 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -39.186 Base-Backbone interact. energy: 0.217 local terms energy: -112.748321 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: 4.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -592.950067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950067 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -173.288 Base-Backbone interact. energy: -0.170 local terms energy: -187.047129 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -588.766013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.766013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766013 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.992 local terms energy: -193.642482 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.131 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -510.036716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036716 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.295 local terms energy: -173.897716 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -27.745 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -520.780797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780797 (E_RNA) where: Base-Base interactions energy: -339.355 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.288 local terms energy: -181.138049 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -453.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.020772 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.683 local terms energy: -161.337705 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -450.115483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115483 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.183 local terms energy: -140.839937 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.616 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -396.753950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753950 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -98.793 Base-Backbone interact. energy: 0.313 local terms energy: -146.048098 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -22.480 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -281.885981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.885981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.885981 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -82.063 Base-Backbone interact. energy: 0.214 local terms energy: -131.237029 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -157.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.410913 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.795 local terms energy: -114.010632 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: 4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -172.604287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.604287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.604287 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -42.996 Base-Backbone interact. energy: 1.255 local terms energy: -102.301981 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 11.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -582.426060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426060 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -156.150 Base-Backbone interact. energy: -1.722 local terms energy: -184.718996 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.044 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: 397 Temperature: 0.950000 Total energy: -588.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557141 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -156.702 Base-Backbone interact. energy: -1.155 local terms energy: -187.776196 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -502.523567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.523567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.523567 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.699 local terms energy: -179.293506 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -37.337 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -516.277016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277016 (E_RNA) where: Base-Base interactions energy: -345.554 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.385 local terms energy: -170.338686 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -20.572 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: 397 Temperature: 1.100000 Total energy: -457.188377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.188377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.188377 (E_RNA) where: Base-Base interactions energy: -289.196 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.263 local terms energy: -167.729603 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -411.938183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938183 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -116.253 Base-Backbone interact. energy: -1.453 local terms energy: -147.182331 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -13.523 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -436.268906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.268906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.268906 (E_RNA) where: Base-Base interactions energy: -294.617 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.168 local terms energy: -141.483470 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -291.800539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800539 (E_RNA) where: Base-Base interactions energy: -162.264 where: short stacking energy: -81.646 Base-Backbone interact. energy: -0.100 local terms energy: -129.436662 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -11.404 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -166.791586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.791586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.791586 (E_RNA) where: Base-Base interactions energy: -60.470 where: short stacking energy: -40.359 Base-Backbone interact. energy: -1.135 local terms energy: -105.186938 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: 8.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -168.499743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.499743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.499743 (E_RNA) where: Base-Base interactions energy: -55.020 where: short stacking energy: -37.487 Base-Backbone interact. energy: 0.318 local terms energy: -113.797247 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: 3.460 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -592.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305436 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -158.879 Base-Backbone interact. energy: -1.041 local terms energy: -198.981233 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -52.656 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: 398 Temperature: 0.950000 Total energy: -565.912595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912595 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.177 local terms energy: -197.009790 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -49.318 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -543.263666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263666 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.446 local terms energy: -184.475579 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -476.351051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.351051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.351051 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -129.780 Base-Backbone interact. energy: -1.615 local terms energy: -172.025591 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -461.080270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.080270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.080270 (E_RNA) where: Base-Base interactions energy: -298.783 where: short stacking energy: -132.540 Base-Backbone interact. energy: -0.611 local terms energy: -161.685915 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -424.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.786312 (E_RNA) where: Base-Base interactions energy: -270.186 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.990 local terms energy: -153.610109 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -462.038944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038944 (E_RNA) where: Base-Base interactions energy: -305.357 where: short stacking energy: -124.117 Base-Backbone interact. energy: 0.240 local terms energy: -156.921753 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -37.081 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: 398 Temperature: 1.250000 Total energy: -285.310819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.310819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.310819 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.255 local terms energy: -130.046723 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -19.355 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -179.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.339622 (E_RNA) where: Base-Base interactions energy: -69.103 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.694 local terms energy: -109.542023 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -151.219890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.219890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.219890 (E_RNA) where: Base-Base interactions energy: -48.960 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.660 local terms energy: -101.600156 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -589.856875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856875 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.384 local terms energy: -191.743605 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -29.830 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: 399 Temperature: 0.950000 Total energy: -553.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651654 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.404 local terms energy: -187.981660 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -513.503114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.503114 (E_RNA) where: Base-Base interactions energy: -328.148 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.784 local terms energy: -184.571270 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -464.019966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.019966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.019966 (E_RNA) where: Base-Base interactions energy: -298.055 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.149 local terms energy: -165.816416 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -487.518347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518347 (E_RNA) where: Base-Base interactions energy: -313.947 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.715 local terms energy: -172.855697 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -461.907623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.907623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.907623 (E_RNA) where: Base-Base interactions energy: -297.701 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.160 local terms energy: -164.047232 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -385.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136002 (E_RNA) where: Base-Base interactions energy: -246.972 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.575 local terms energy: -137.588602 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -294.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.521106 (E_RNA) where: Base-Base interactions energy: -153.901 where: short stacking energy: -84.025 Base-Backbone interact. energy: -1.959 local terms energy: -138.660977 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -17.252 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -172.672222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.672222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.672222 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -38.555 Base-Backbone interact. energy: 0.761 local terms energy: -116.661973 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -157.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.315228 (E_RNA) where: Base-Base interactions energy: -48.680 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.714 local terms energy: -107.921235 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -584.579338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579338 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.990 local terms energy: -191.923204 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -550.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417797 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.431 local terms energy: -181.584494 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -529.403054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.403054 (E_RNA) where: Base-Base interactions energy: -341.301 where: short stacking energy: -144.012 Base-Backbone interact. energy: -0.102 local terms energy: -187.999852 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -43.450 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -459.198369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.198369 (E_RNA) where: Base-Base interactions energy: -295.383 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.434 local terms energy: -163.381351 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.279 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -466.344151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.344151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.344151 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.050 local terms energy: -164.304617 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.449 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: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -417.661505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.661505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.661505 (E_RNA) where: Base-Base interactions energy: -282.663 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.420 local terms energy: -134.578514 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -336.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.014980 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -86.110 Base-Backbone interact. energy: 0.408 local terms energy: -138.097093 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -15.734 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -289.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209210 (E_RNA) where: Base-Base interactions energy: -158.148 where: short stacking energy: -87.257 Base-Backbone interact. energy: -0.042 local terms energy: -131.019461 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -165.269369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.269369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.269369 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.442 local terms energy: -119.215364 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -152.671573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.671573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.671573 (E_RNA) where: Base-Base interactions energy: -49.093 where: short stacking energy: -37.822 Base-Backbone interact. energy: 2.505 local terms energy: -106.084185 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: 7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -593.388080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.388080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388080 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.473 local terms energy: -189.419784 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -550.942120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942120 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.503 local terms energy: -177.279562 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -525.040277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.040277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040277 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.435 local terms energy: -165.561312 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -483.922005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922005 (E_RNA) where: Base-Base interactions energy: -307.618 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.535 local terms energy: -175.768998 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -42.558 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -452.815968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.815968 (E_RNA) where: Base-Base interactions energy: -302.193 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.522 local terms energy: -150.100882 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -438.301033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.301033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.301033 (E_RNA) where: Base-Base interactions energy: -281.714 where: short stacking energy: -115.343 Base-Backbone interact. energy: -2.030 local terms energy: -154.557368 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -295.194322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.194322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.194322 (E_RNA) where: Base-Base interactions energy: -154.391 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.514 local terms energy: -140.289334 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -293.007515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.007515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.007515 (E_RNA) where: Base-Base interactions energy: -157.324 where: short stacking energy: -81.028 Base-Backbone interact. energy: -1.348 local terms energy: -134.334789 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -19.318 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -162.922207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.922207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.922207 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.926 local terms energy: -106.636070 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: 10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -151.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.950454 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.515 local terms energy: -113.204697 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: 4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -589.431977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431977 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -146.701 Base-Backbone interact. energy: -0.434 local terms energy: -190.811379 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -529.846782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846782 (E_RNA) where: Base-Base interactions energy: -354.735 where: short stacking energy: -147.732 Base-Backbone interact. energy: 1.566 local terms energy: -176.677439 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -528.543684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.543684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543684 (E_RNA) where: Base-Base interactions energy: -345.120 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.456 local terms energy: -182.967271 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -504.317707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317707 (E_RNA) where: Base-Base interactions energy: -327.947 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.650 local terms energy: -175.720821 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -36.643 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -479.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.099608 (E_RNA) where: Base-Base interactions energy: -306.947 where: short stacking energy: -123.765 Base-Backbone interact. energy: -0.602 local terms energy: -171.551332 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -435.865517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.865517 (E_RNA) where: Base-Base interactions energy: -273.494 where: short stacking energy: -108.944 Base-Backbone interact. energy: 0.844 local terms energy: -163.215480 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.642 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -294.483398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.483398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.483398 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -84.451 Base-Backbone interact. energy: 2.673 local terms energy: -133.779622 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -11.671 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -291.079810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.079810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.079810 (E_RNA) where: Base-Base interactions energy: -163.079 where: short stacking energy: -78.727 Base-Backbone interact. energy: -1.293 local terms energy: -126.707870 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -10.434 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -162.692521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.692521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.692521 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.900 local terms energy: -116.020476 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: 3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -153.973416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.973416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.973416 (E_RNA) where: Base-Base interactions energy: -51.915 where: short stacking energy: -45.184 Base-Backbone interact. energy: 0.341 local terms energy: -102.399410 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -592.818742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.818742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818742 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -158.765 Base-Backbone interact. energy: -1.787 local terms energy: -191.761892 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -555.013339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013339 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.356 local terms energy: -195.491767 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -543.369169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369169 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.222 local terms energy: -185.955767 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.390 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -484.356766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356766 (E_RNA) where: Base-Base interactions energy: -322.747 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.078 local terms energy: -161.532197 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -33.946 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: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -458.950048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.950048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.950048 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.297 local terms energy: -164.850675 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -454.821846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.821846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.821846 (E_RNA) where: Base-Base interactions energy: -303.627 where: short stacking energy: -128.762 Base-Backbone interact. energy: 2.506 local terms energy: -153.700668 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.241 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -299.456838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.456838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.456838 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -81.094 Base-Backbone interact. energy: -1.540 local terms energy: -124.371585 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -326.678398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.678398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.678398 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -92.436 Base-Backbone interact. energy: 2.146 local terms energy: -129.123916 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -22.083 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: 403 Temperature: 1.300000 Total energy: -168.994372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.994372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.994372 (E_RNA) where: Base-Base interactions energy: -47.533 where: short stacking energy: -41.382 Base-Backbone interact. energy: -0.251 local terms energy: -121.210349 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -155.941661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.941661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.941661 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -41.621 Base-Backbone interact. energy: -1.084 local terms energy: -111.646438 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -598.990745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990745 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -157.915 Base-Backbone interact. energy: -1.194 local terms energy: -191.260513 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -44.429 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -549.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000287 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -147.206 Base-Backbone interact. energy: 0.767 local terms energy: -187.923136 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -545.106576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.106576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106576 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.663 local terms energy: -168.492438 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -16.845 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: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -466.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038857 (E_RNA) where: Base-Base interactions energy: -293.882 where: short stacking energy: -121.442 Base-Backbone interact. energy: 1.541 local terms energy: -173.697538 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -20.580 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: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -474.150633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150633 (E_RNA) where: Base-Base interactions energy: -304.308 where: short stacking energy: -130.764 Base-Backbone interact. energy: 0.788 local terms energy: -170.630327 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -46.368 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -451.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.328250 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.793 local terms energy: -156.189831 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -288.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.886288 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -76.865 Base-Backbone interact. energy: -0.648 local terms energy: -127.972303 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -286.589026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.589026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.589026 (E_RNA) where: Base-Base interactions energy: -161.018 where: short stacking energy: -67.378 Base-Backbone interact. energy: 3.414 local terms energy: -128.984958 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -185.721616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.721616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.721616 (E_RNA) where: Base-Base interactions energy: -68.591 where: short stacking energy: -52.849 Base-Backbone interact. energy: 1.734 local terms energy: -118.863917 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -158.486834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.486834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.486834 (E_RNA) where: Base-Base interactions energy: -54.243 where: short stacking energy: -49.827 Base-Backbone interact. energy: -0.336 local terms energy: -103.908462 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: 3.512 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -598.682757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682757 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -156.840 Base-Backbone interact. energy: -3.514 local terms energy: -191.465483 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -27.834 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: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -566.753167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753167 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -141.660 Base-Backbone interact. energy: -1.252 local terms energy: -190.602914 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -537.941111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.941111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941111 (E_RNA) where: Base-Base interactions energy: -357.847 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.245 local terms energy: -179.849570 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -495.263148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.263148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263148 (E_RNA) where: Base-Base interactions energy: -311.291 where: short stacking energy: -124.472 Base-Backbone interact. energy: -1.250 local terms energy: -182.721784 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -449.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191424 (E_RNA) where: Base-Base interactions energy: -279.280 where: short stacking energy: -117.884 Base-Backbone interact. energy: -0.458 local terms energy: -169.453338 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -457.808032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.808032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.808032 (E_RNA) where: Base-Base interactions energy: -283.984 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.075 local terms energy: -173.749100 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -27.583 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -291.851634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.851634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851634 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -73.362 Base-Backbone interact. energy: -0.448 local terms energy: -135.825066 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -280.686329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686329 (E_RNA) where: Base-Base interactions energy: -150.764 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.438 local terms energy: -129.484400 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -165.837549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.837549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.837549 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.127 local terms energy: -117.571015 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -166.526030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.526030 (E_RNA) where: Base-Base interactions energy: -63.366 where: short stacking energy: -51.289 Base-Backbone interact. energy: 0.677 local terms energy: -103.837390 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.576428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576428 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -156.259 Base-Backbone interact. energy: -2.955 local terms energy: -202.680662 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -573.630852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630852 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -154.768 Base-Backbone interact. energy: -1.438 local terms energy: -196.486661 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.809 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: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -541.807195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.807195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807195 (E_RNA) where: Base-Base interactions energy: -362.897 where: short stacking energy: -148.340 Base-Backbone interact. energy: -1.025 local terms energy: -177.885112 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.721 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -486.168850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.168850 (E_RNA) where: Base-Base interactions energy: -304.406 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.094 local terms energy: -181.668379 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -478.343685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.343685 (E_RNA) where: Base-Base interactions energy: -311.396 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.514 local terms energy: -166.433571 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -447.247640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.247640 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.094 local terms energy: -148.187965 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -27.189 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -334.551984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551984 (E_RNA) where: Base-Base interactions energy: -197.961 where: short stacking energy: -82.179 Base-Backbone interact. energy: 0.711 local terms energy: -137.301515 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -305.857910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.857910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.857910 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -85.220 Base-Backbone interact. energy: 0.685 local terms energy: -123.111499 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -16.980 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -160.645020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.645020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.645020 (E_RNA) where: Base-Base interactions energy: -54.064 where: short stacking energy: -46.279 Base-Backbone interact. energy: -0.613 local terms energy: -105.968002 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -149.530098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.530098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.530098 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.483 local terms energy: -111.942891 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -591.735734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735734 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.187 local terms energy: -190.346042 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -48.182 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -575.970656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970656 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -160.370 Base-Backbone interact. energy: -1.212 local terms energy: -187.795000 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -537.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352143 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.161 local terms energy: -175.089417 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -477.147264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147264 (E_RNA) where: Base-Base interactions energy: -290.848 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.743 local terms energy: -185.556278 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -465.540196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.540196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.540196 (E_RNA) where: Base-Base interactions energy: -288.817 where: short stacking energy: -131.884 Base-Backbone interact. energy: 0.486 local terms energy: -177.208774 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -464.782117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.782117 (E_RNA) where: Base-Base interactions energy: -310.912 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.479 local terms energy: -153.391006 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -307.661435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.661435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.661435 (E_RNA) where: Base-Base interactions energy: -172.112 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.355 local terms energy: -135.194138 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -278.267909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.267909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.267909 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.381 local terms energy: -131.231588 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -165.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.179041 (E_RNA) where: Base-Base interactions energy: -54.217 where: short stacking energy: -40.517 Base-Backbone interact. energy: 0.066 local terms energy: -111.027223 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -164.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.474870 (E_RNA) where: Base-Base interactions energy: -61.877 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.390 local terms energy: -102.207926 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -575.474792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474792 (E_RNA) where: Base-Base interactions energy: -381.307 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.880 local terms energy: -193.288298 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -589.910741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910741 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -158.682 Base-Backbone interact. energy: -1.773 local terms energy: -186.606648 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -27.511 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -539.894236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.894236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894236 (E_RNA) where: Base-Base interactions energy: -353.412 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.258 local terms energy: -186.223392 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -42.735 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: 408 Temperature: 1.050000 Total energy: -490.614860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.614860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.614860 (E_RNA) where: Base-Base interactions energy: -310.450 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.542 local terms energy: -179.622914 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -460.907629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907629 (E_RNA) where: Base-Base interactions energy: -294.095 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.149 local terms energy: -166.664412 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -458.266053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266053 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -124.708 Base-Backbone interact. energy: 0.863 local terms energy: -160.377710 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -33.098 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -289.197535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.197535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.197535 (E_RNA) where: Base-Base interactions energy: -171.970 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.673 local terms energy: -116.554309 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -299.537305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.537305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.537305 (E_RNA) where: Base-Base interactions energy: -167.411 where: short stacking energy: -83.110 Base-Backbone interact. energy: -1.040 local terms energy: -131.086825 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -212.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386958 (E_RNA) where: Base-Base interactions energy: -91.227 where: short stacking energy: -53.171 Base-Backbone interact. energy: 0.707 local terms energy: -121.867561 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -145.006593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.006593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.006593 (E_RNA) where: Base-Base interactions energy: -36.838 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.691 local terms energy: -107.477106 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: 8.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -580.859824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859824 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -157.707 Base-Backbone interact. energy: -1.262 local terms energy: -193.402358 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -49.881 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: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.149912 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -152.795 Base-Backbone interact. energy: -3.116 local terms energy: -183.248893 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -543.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149567 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -154.109 Base-Backbone interact. energy: -2.180 local terms energy: -181.828134 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -492.481268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.481268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481268 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.175 local terms energy: -185.340075 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -32.531 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -464.341771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.341771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.341771 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -123.856 Base-Backbone interact. energy: -1.190 local terms energy: -166.782168 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.734 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: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -459.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870889 (E_RNA) where: Base-Base interactions energy: -295.281 where: short stacking energy: -112.493 Base-Backbone interact. energy: 1.535 local terms energy: -166.125370 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -34.596 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -301.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167250 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -85.651 Base-Backbone interact. energy: 1.594 local terms energy: -124.093451 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.152 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -280.037381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.037381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.037381 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -76.478 Base-Backbone interact. energy: 0.735 local terms energy: -129.109921 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -12.923 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: 409 Temperature: 1.300000 Total energy: -215.618294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.618294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.618294 (E_RNA) where: Base-Base interactions energy: -96.862 where: short stacking energy: -45.722 Base-Backbone interact. energy: -0.926 local terms energy: -117.830246 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -150.301286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.301286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.301286 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -37.499 Base-Backbone interact. energy: 0.061 local terms energy: -103.100992 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -591.943880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.943880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943880 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -161.946 Base-Backbone interact. energy: 0.122 local terms energy: -187.499507 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -568.057109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057109 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.999 local terms energy: -181.572138 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.677 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -543.006591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006591 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.405 local terms energy: -179.397086 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -37.285 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -488.230839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.230839 (E_RNA) where: Base-Base interactions energy: -314.979 where: short stacking energy: -131.220 Base-Backbone interact. energy: 0.143 local terms energy: -173.394689 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -474.088000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.088000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088000 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -132.442 Base-Backbone interact. energy: 0.056 local terms energy: -174.816945 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -460.175928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.175928 (E_RNA) where: Base-Base interactions energy: -294.912 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.130 local terms energy: -165.134578 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -305.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.181867 (E_RNA) where: Base-Base interactions energy: -169.345 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.232 local terms energy: -135.604947 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -25.644 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -293.917216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.917216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.917216 (E_RNA) where: Base-Base interactions energy: -161.851 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.342 local terms energy: -131.724365 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -15.791 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -220.215802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215802 (E_RNA) where: Base-Base interactions energy: -108.427 where: short stacking energy: -61.547 Base-Backbone interact. energy: 1.157 local terms energy: -112.946540 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -162.395328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.395328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.395328 (E_RNA) where: Base-Base interactions energy: -44.775 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.290 local terms energy: -117.330024 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.711972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711972 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -151.523 Base-Backbone interact. energy: -2.826 local terms energy: -198.840439 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -47.429 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -577.097927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.097927 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.228 local terms energy: -186.681850 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -52.035 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: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -532.964057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.964057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964057 (E_RNA) where: Base-Base interactions energy: -365.914 where: short stacking energy: -149.505 Base-Backbone interact. energy: -1.010 local terms energy: -166.040646 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -15.799 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -495.214270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.214270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.214270 (E_RNA) where: Base-Base interactions energy: -320.467 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.114 local terms energy: -174.633216 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -470.509262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.509262 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -125.992 Base-Backbone interact. energy: 1.088 local terms energy: -148.029071 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -35.668 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -457.630315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630315 (E_RNA) where: Base-Base interactions energy: -301.334 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.161 local terms energy: -156.135956 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.125 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -290.058218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.058218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.058218 (E_RNA) where: Base-Base interactions energy: -156.449 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.128 local terms energy: -133.480982 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.638 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -283.114488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.114488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.114488 (E_RNA) where: Base-Base interactions energy: -155.812 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.595 local terms energy: -126.707117 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -218.453425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453425 (E_RNA) where: Base-Base interactions energy: -106.043 where: short stacking energy: -59.086 Base-Backbone interact. energy: 1.169 local terms energy: -113.579018 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -159.546057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.546057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.546057 (E_RNA) where: Base-Base interactions energy: -52.945 where: short stacking energy: -36.417 Base-Backbone interact. energy: 0.716 local terms energy: -107.317351 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: 5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -608.043149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.043149 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -153.361 Base-Backbone interact. energy: -1.356 local terms energy: -187.561424 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -48.980 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -568.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326044 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.430 local terms energy: -180.529959 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.615 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -522.160642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.160642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160642 (E_RNA) where: Base-Base interactions energy: -344.715 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.326 local terms energy: -177.120038 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -501.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248718 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.333 local terms energy: -175.101480 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -472.652434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.652434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.652434 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.496 local terms energy: -164.493764 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -442.808891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.808891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.808891 (E_RNA) where: Base-Base interactions energy: -287.077 where: short stacking energy: -122.107 Base-Backbone interact. energy: -0.613 local terms energy: -155.118529 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -29.436 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -293.180170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.180170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.180170 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.445 local terms energy: -136.302263 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -296.840341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840341 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -80.466 Base-Backbone interact. energy: 0.168 local terms energy: -129.824032 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -175.695084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.695084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.695084 (E_RNA) where: Base-Base interactions energy: -60.268 where: short stacking energy: -46.883 Base-Backbone interact. energy: -1.723 local terms energy: -113.703899 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -206.398491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.398491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.398491 (E_RNA) where: Base-Base interactions energy: -98.397 where: short stacking energy: -51.659 Base-Backbone interact. energy: 0.050 local terms energy: -108.051863 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -1.070 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.610797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610797 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -157.646 Base-Backbone interact. energy: -1.268 local terms energy: -204.054331 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -552.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095169 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -149.532 Base-Backbone interact. energy: 0.615 local terms energy: -186.134534 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -533.484470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.484470 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.419 local terms energy: -166.661021 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -482.845868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.845868 (E_RNA) where: Base-Base interactions energy: -311.726 where: short stacking energy: -134.027 Base-Backbone interact. energy: -1.035 local terms energy: -170.085017 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -455.229409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.229409 (E_RNA) where: Base-Base interactions energy: -295.011 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.974 local terms energy: -159.244398 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -448.296454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.296454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296454 (E_RNA) where: Base-Base interactions energy: -290.977 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.196 local terms energy: -157.123796 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -308.184500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.184500 (E_RNA) where: Base-Base interactions energy: -166.319 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.974 local terms energy: -140.891345 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -17.733 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: 413 Temperature: 1.250000 Total energy: -300.491275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.491275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.491275 (E_RNA) where: Base-Base interactions energy: -165.752 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.872 local terms energy: -133.866891 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -10.811 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: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -157.905729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.905729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.905729 (E_RNA) where: Base-Base interactions energy: -58.885 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.666 local terms energy: -98.354167 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: 2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -155.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.270515 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -39.855 Base-Backbone interact. energy: 0.852 local terms energy: -92.512148 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: 2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.775994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.775994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775994 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -166.129 Base-Backbone interact. energy: -1.353 local terms energy: -199.084432 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -557.208026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.208026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208026 (E_RNA) where: Base-Base interactions energy: -375.960 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.874 local terms energy: -180.374001 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -549.961839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961839 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.213 local terms energy: -183.015606 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -27.207 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -495.360763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360763 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.310 local terms energy: -166.554233 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -463.087101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.087101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.087101 (E_RNA) where: Base-Base interactions energy: -301.739 where: short stacking energy: -121.941 Base-Backbone interact. energy: -1.139 local terms energy: -160.208427 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -439.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.672716 (E_RNA) where: Base-Base interactions energy: -277.290 where: short stacking energy: -117.077 Base-Backbone interact. energy: 0.626 local terms energy: -163.009597 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -313.346867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.346867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346867 (E_RNA) where: Base-Base interactions energy: -183.663 where: short stacking energy: -81.836 Base-Backbone interact. energy: -2.107 local terms energy: -127.576670 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -282.016207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.016207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.016207 (E_RNA) where: Base-Base interactions energy: -152.215 where: short stacking energy: -76.612 Base-Backbone interact. energy: 0.448 local terms energy: -130.248562 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -151.554454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.554454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.554454 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.773 local terms energy: -106.002025 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: 9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -163.501181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.501181 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -40.110 Base-Backbone interact. energy: -1.182 local terms energy: -119.128317 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068436 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.227 local terms energy: -195.907412 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -554.174768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174768 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -136.592 Base-Backbone interact. energy: -1.588 local terms energy: -183.051800 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -43.910 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -537.679804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679804 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.326 local terms energy: -184.454781 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -47.120 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: 415 Temperature: 1.050000 Total energy: -469.573008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.573008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.573008 (E_RNA) where: Base-Base interactions energy: -297.563 where: short stacking energy: -131.686 Base-Backbone interact. energy: -0.418 local terms energy: -171.592432 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -35.324 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -475.571768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571768 (E_RNA) where: Base-Base interactions energy: -304.583 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.028 local terms energy: -170.960770 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -41.300 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -432.046364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.046364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.046364 (E_RNA) where: Base-Base interactions energy: -275.684 where: short stacking energy: -123.670 Base-Backbone interact. energy: 0.623 local terms energy: -156.985490 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -32.851 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -299.618637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.618637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.618637 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -72.934 Base-Backbone interact. energy: 0.215 local terms energy: -126.883760 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -294.677274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.677274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.677274 (E_RNA) where: Base-Base interactions energy: -171.130 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.472 local terms energy: -123.075653 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -186.082180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082180 (E_RNA) where: Base-Base interactions energy: -70.841 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.199 local terms energy: -115.042175 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: 5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -161.430668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.430668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.430668 (E_RNA) where: Base-Base interactions energy: -51.807 where: short stacking energy: -48.823 Base-Backbone interact. energy: 0.007 local terms energy: -109.631086 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -607.735259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735259 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -157.286 Base-Backbone interact. energy: -3.645 local terms energy: -190.269628 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -548.075968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.075968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.075968 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.253 local terms energy: -183.723708 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -531.864884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.864884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.864884 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.452 local terms energy: -171.945746 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -482.567433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.567433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567433 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -132.813 Base-Backbone interact. energy: -1.483 local terms energy: -180.947050 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -29.238 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -480.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.260083 (E_RNA) where: Base-Base interactions energy: -318.848 where: short stacking energy: -129.602 Base-Backbone interact. energy: -3.210 local terms energy: -158.202096 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -415.759401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.759401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.759401 (E_RNA) where: Base-Base interactions energy: -273.466 where: short stacking energy: -106.306 Base-Backbone interact. energy: 0.601 local terms energy: -142.894167 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -14.999 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -305.193214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.193214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.193214 (E_RNA) where: Base-Base interactions energy: -168.336 where: short stacking energy: -82.691 Base-Backbone interact. energy: 1.774 local terms energy: -138.630341 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -15.621 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -288.565519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.565519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.565519 (E_RNA) where: Base-Base interactions energy: -147.233 where: short stacking energy: -71.480 Base-Backbone interact. energy: 0.819 local terms energy: -142.151291 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -160.328694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.328694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.328694 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -44.303 Base-Backbone interact. energy: -0.215 local terms energy: -112.736199 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -187.519594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.519594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.519594 (E_RNA) where: Base-Base interactions energy: -77.579 where: short stacking energy: -48.907 Base-Backbone interact. energy: 0.689 local terms energy: -110.629532 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -7.938 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -615.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849871 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.180 local terms energy: -184.812908 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -571.029430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029430 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.575 local terms energy: -194.511979 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -49.515 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -535.060578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.060578 (E_RNA) where: Base-Base interactions energy: -362.852 where: short stacking energy: -150.509 Base-Backbone interact. energy: 0.207 local terms energy: -172.415258 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -503.224231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224231 (E_RNA) where: Base-Base interactions energy: -329.561 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.077 local terms energy: -173.585726 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.645 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -487.094563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.094563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094563 (E_RNA) where: Base-Base interactions energy: -309.489 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.736 local terms energy: -176.869674 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -32.123 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -444.800837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.800837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.800837 (E_RNA) where: Base-Base interactions energy: -284.471 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.113 local terms energy: -160.216611 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -34.814 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -296.336661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.336661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.336661 (E_RNA) where: Base-Base interactions energy: -173.633 where: short stacking energy: -82.546 Base-Backbone interact. energy: 0.279 local terms energy: -122.982987 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -287.073202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.073202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.073202 (E_RNA) where: Base-Base interactions energy: -154.443 where: short stacking energy: -77.481 Base-Backbone interact. energy: -1.275 local terms energy: -131.355619 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -163.300655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.300655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.300655 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.463 local terms energy: -101.248309 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -158.178500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.178500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.178500 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.907 local terms energy: -110.508869 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: 2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.941186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941186 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.258 local terms energy: -204.329337 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -52.320 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -584.723814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.723814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723814 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.734 local terms energy: -190.248782 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -538.762015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.762015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.762015 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.128 local terms energy: -182.080987 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -509.023970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023970 (E_RNA) where: Base-Base interactions energy: -329.153 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.116 local terms energy: -179.754641 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -40.804 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: 418 Temperature: 1.100000 Total energy: -484.079625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.079625 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -131.897 Base-Backbone interact. energy: -1.043 local terms energy: -166.373305 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -430.069172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.069172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.069172 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.263 local terms energy: -157.481195 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -280.465731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.465731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.465731 (E_RNA) where: Base-Base interactions energy: -155.117 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.790 local terms energy: -124.558252 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -273.885122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.885122 (E_RNA) where: Base-Base interactions energy: -145.826 where: short stacking energy: -77.925 Base-Backbone interact. energy: -1.501 local terms energy: -126.557937 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -15.483 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -168.802565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.802565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.802565 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.547 local terms energy: -98.470504 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: 1.585 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -154.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.071010 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.986 local terms energy: -111.456625 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: 9.037 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.912539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.912539 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -156.432 Base-Backbone interact. energy: -1.625 local terms energy: -202.790835 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -53.709 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -577.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.344815 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -156.111 Base-Backbone interact. energy: -1.869 local terms energy: -197.547422 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.960 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -537.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538920 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.152 local terms energy: -182.411578 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.646 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -495.948498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.948498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948498 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.443 local terms energy: -175.640336 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -484.370116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.370116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370116 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.307 local terms energy: -166.656552 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -40.551 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -421.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.433987 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -114.793 Base-Backbone interact. energy: -0.166 local terms energy: -149.309070 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -293.283852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.283852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.283852 (E_RNA) where: Base-Base interactions energy: -159.009 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.643 local terms energy: -133.632298 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -276.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.857415 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -74.126 Base-Backbone interact. energy: -1.036 local terms energy: -134.548427 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -161.249517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.249517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.249517 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -25.820 Base-Backbone interact. energy: -0.733 local terms energy: -117.643321 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -6.891 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -162.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.471085 (E_RNA) where: Base-Base interactions energy: -33.642 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.762 local terms energy: -128.067026 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: 1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -580.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018307 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.428 local terms energy: -186.016107 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -599.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113019 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -145.830 Base-Backbone interact. energy: -2.673 local terms energy: -183.748239 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -521.077836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077836 (E_RNA) where: Base-Base interactions energy: -348.440 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.435 local terms energy: -172.202984 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -39.364 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -494.481784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.481784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481784 (E_RNA) where: Base-Base interactions energy: -329.457 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.821 local terms energy: -164.203201 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -485.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803305 (E_RNA) where: Base-Base interactions energy: -323.015 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.117 local terms energy: -162.670806 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -454.294313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.294313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.294313 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.907 local terms energy: -154.793199 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -29.178 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: 420 Temperature: 1.200000 Total energy: -310.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.093163 (E_RNA) where: Base-Base interactions energy: -171.206 where: short stacking energy: -73.569 Base-Backbone interact. energy: 0.951 local terms energy: -139.838109 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -292.675213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.675213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.675213 (E_RNA) where: Base-Base interactions energy: -167.355 where: short stacking energy: -79.111 Base-Backbone interact. energy: -1.064 local terms energy: -124.256225 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -154.964574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.964574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.964574 (E_RNA) where: Base-Base interactions energy: -49.018 where: short stacking energy: -39.117 Base-Backbone interact. energy: -1.884 local terms energy: -104.062818 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -181.075378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.075378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.075378 (E_RNA) where: Base-Base interactions energy: -67.094 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.304 local terms energy: -113.678074 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -11.916 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -584.744381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744381 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.735 local terms energy: -193.794592 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.089745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089745 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -159.110 Base-Backbone interact. energy: 1.596 local terms energy: -179.696704 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -526.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158115 (E_RNA) where: Base-Base interactions energy: -355.102 where: short stacking energy: -140.357 Base-Backbone interact. energy: 1.284 local terms energy: -172.340674 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -478.993924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993924 (E_RNA) where: Base-Base interactions energy: -306.586 where: short stacking energy: -128.972 Base-Backbone interact. energy: 0.285 local terms energy: -172.693161 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -472.133691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.133691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133691 (E_RNA) where: Base-Base interactions energy: -298.404 where: short stacking energy: -127.719 Base-Backbone interact. energy: -0.683 local terms energy: -173.047094 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -446.256744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.256744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.256744 (E_RNA) where: Base-Base interactions energy: -277.540 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.106 local terms energy: -168.610867 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -37.341 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -303.332407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.332407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.332407 (E_RNA) where: Base-Base interactions energy: -173.037 where: short stacking energy: -70.461 Base-Backbone interact. energy: -1.024 local terms energy: -129.271216 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -293.432480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.432480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.432480 (E_RNA) where: Base-Base interactions energy: -165.566 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.279 local terms energy: -127.587486 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -173.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.198492 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -64.072 Base-Backbone interact. energy: -0.206 local terms energy: -108.920866 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: 1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -159.058628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.058628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.058628 (E_RNA) where: Base-Base interactions energy: -62.318 where: short stacking energy: -34.015 Base-Backbone interact. energy: -0.187 local terms energy: -96.554206 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -581.692751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692751 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -159.546 Base-Backbone interact. energy: -2.017 local terms energy: -188.645599 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -583.570942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570942 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -147.366 Base-Backbone interact. energy: 0.256 local terms energy: -183.581883 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -543.875887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875887 (E_RNA) where: Base-Base interactions energy: -361.150 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.709 local terms energy: -182.016691 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -44.804 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -501.408631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.408631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.408631 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -125.278 Base-Backbone interact. energy: -0.458 local terms energy: -181.021084 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -37.743 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -463.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.787879 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -133.733 Base-Backbone interact. energy: -1.752 local terms energy: -176.302359 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -37.929 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -482.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.977313 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -118.677 Base-Backbone interact. energy: -0.336 local terms energy: -161.251562 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -36.633 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -300.220603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.220603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.220603 (E_RNA) where: Base-Base interactions energy: -165.074 where: short stacking energy: -83.305 Base-Backbone interact. energy: -1.598 local terms energy: -133.548528 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -293.978251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.978251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.978251 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.331 local terms energy: -106.582316 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -166.661966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.661966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.661966 (E_RNA) where: Base-Base interactions energy: -51.131 where: short stacking energy: -44.549 Base-Backbone interact. energy: -1.367 local terms energy: -114.164428 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -2.094 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: 422 Temperature: 1.350000 Total energy: -149.350025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.350025 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.701 local terms energy: -95.988999 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 5.970 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -583.620077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620077 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.051 local terms energy: -188.172734 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126287 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -161.341 Base-Backbone interact. energy: -1.435 local terms energy: -179.003252 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -536.149638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.149638 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -146.161 Base-Backbone interact. energy: -1.760 local terms energy: -172.384173 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -472.902253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.902253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902253 (E_RNA) where: Base-Base interactions energy: -299.427 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.632 local terms energy: -172.843733 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -498.071303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.071303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.071303 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.799 local terms energy: -178.353838 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -459.423480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.423480 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -120.807 Base-Backbone interact. energy: 0.100 local terms energy: -164.401360 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -33.169 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: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -310.651279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.651279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651279 (E_RNA) where: Base-Base interactions energy: -173.112 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.339 local terms energy: -137.199936 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -287.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.896208 (E_RNA) where: Base-Base interactions energy: -158.190 where: short stacking energy: -78.415 Base-Backbone interact. energy: -1.689 local terms energy: -128.016730 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -161.289355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.289355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.289355 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.394 local terms energy: -110.225511 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -163.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.464405 (E_RNA) where: Base-Base interactions energy: -55.828 where: short stacking energy: -47.206 Base-Backbone interact. energy: -0.707 local terms energy: -106.928951 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -14.682 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -577.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.838138 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -152.436 Base-Backbone interact. energy: -3.116 local terms energy: -194.245517 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -591.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969627 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -162.154 Base-Backbone interact. energy: -2.868 local terms energy: -170.805075 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -545.586846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.586846 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.844 local terms energy: -168.241176 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -488.409934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.409934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.409934 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.734 local terms energy: -171.326057 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -45.678 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -472.400226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.400226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400226 (E_RNA) where: Base-Base interactions energy: -307.153 where: short stacking energy: -123.593 Base-Backbone interact. energy: -0.448 local terms energy: -164.798766 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -464.485286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.485286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485286 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.244 local terms energy: -147.088365 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -301.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.942153 (E_RNA) where: Base-Base interactions energy: -157.408 where: short stacking energy: -79.610 Base-Backbone interact. energy: 0.236 local terms energy: -144.770405 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -276.071747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.071747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.071747 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -74.274 Base-Backbone interact. energy: 0.170 local terms energy: -133.614049 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -173.339609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.339609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.339609 (E_RNA) where: Base-Base interactions energy: -51.167 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.781 local terms energy: -121.391037 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -198.663581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.663581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663581 (E_RNA) where: Base-Base interactions energy: -89.956 where: short stacking energy: -42.956 Base-Backbone interact. energy: -0.363 local terms energy: -108.344311 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -584.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083643 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.566 local terms energy: -197.039752 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.855768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855768 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -160.757 Base-Backbone interact. energy: -1.952 local terms energy: -186.457382 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -24.130 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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -557.995052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995052 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.299 local terms energy: -179.739576 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -45.785 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: 425 Temperature: 1.050000 Total energy: -490.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327325 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.599 local terms energy: -153.632237 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -42.637 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -451.629968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.629968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629968 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.002 local terms energy: -161.720567 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -483.173424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173424 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -134.525 Base-Backbone interact. energy: 3.400 local terms energy: -183.183263 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -27.156 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -297.250351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.250351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.250351 (E_RNA) where: Base-Base interactions energy: -165.588 where: short stacking energy: -81.629 Base-Backbone interact. energy: 1.335 local terms energy: -132.997924 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.642 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -295.173716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.173716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.173716 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -79.894 Base-Backbone interact. energy: 1.802 local terms energy: -141.021624 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -164.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.675557 (E_RNA) where: Base-Base interactions energy: -56.722 where: short stacking energy: -46.758 Base-Backbone interact. energy: 0.645 local terms energy: -108.598529 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -202.031841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.031841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.031841 (E_RNA) where: Base-Base interactions energy: -86.777 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.587 local terms energy: -114.668500 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -606.805695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805695 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -153.263 Base-Backbone interact. energy: 0.658 local terms energy: -194.673636 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -574.782115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782115 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.963 local terms energy: -188.139383 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.261 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -527.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631570 (E_RNA) where: Base-Base interactions energy: -344.898 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.050 local terms energy: -182.683008 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.528 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -536.260393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260393 (E_RNA) where: Base-Base interactions energy: -363.627 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.542 local terms energy: -173.174760 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -497.347805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347805 (E_RNA) where: Base-Base interactions energy: -320.309 where: short stacking energy: -139.710 Base-Backbone interact. energy: 0.006 local terms energy: -177.044576 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -27.695 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -445.142635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.142635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142635 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -119.138 Base-Backbone interact. energy: 0.655 local terms energy: -171.896092 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -30.357 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -288.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.142572 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -78.508 Base-Backbone interact. energy: 1.764 local terms energy: -115.749686 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -10.022 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -295.676941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.676941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676941 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.111 local terms energy: -139.106819 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -28.422 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -154.739458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.739458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.739458 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -40.421 Base-Backbone interact. energy: 1.240 local terms energy: -104.804118 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: 0.334 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: 426 Temperature: 1.350000 Total energy: -166.093096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.093096 (E_RNA) where: Base-Base interactions energy: -51.568 where: short stacking energy: -41.018 Base-Backbone interact. energy: 0.854 local terms energy: -115.378781 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -3.347 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -595.619429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.619429 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -159.387 Base-Backbone interact. energy: 1.193 local terms energy: -191.030048 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -575.702316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702316 (E_RNA) where: Base-Base interactions energy: -386.585 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.791 local terms energy: -188.326705 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -526.115184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.115184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115184 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -139.002 Base-Backbone interact. energy: -1.179 local terms energy: -183.352453 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -41.081 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -493.069272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.069272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069272 (E_RNA) where: Base-Base interactions energy: -316.254 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.831 local terms energy: -175.983810 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -520.197048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.197048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197048 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.481 local terms energy: -178.737434 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -440.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.536944 (E_RNA) where: Base-Base interactions energy: -277.689 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.248 local terms energy: -162.599249 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -297.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288981 (E_RNA) where: Base-Base interactions energy: -157.313 where: short stacking energy: -76.320 Base-Backbone interact. energy: -1.223 local terms energy: -138.753368 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -278.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087642 (E_RNA) where: Base-Base interactions energy: -168.945 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.333 local terms energy: -108.809747 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -176.323772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.323772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.323772 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.724 local terms energy: -117.661453 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -153.240824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.240824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.240824 (E_RNA) where: Base-Base interactions energy: -52.265 where: short stacking energy: -36.518 Base-Backbone interact. energy: -0.612 local terms energy: -100.364369 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -598.090611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.090611 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -154.759 Base-Backbone interact. energy: -1.766 local terms energy: -188.014243 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -577.105024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105024 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -154.860 Base-Backbone interact. energy: 0.028 local terms energy: -172.106058 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -45.299 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -508.884374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884374 (E_RNA) where: Base-Base interactions energy: -330.459 where: short stacking energy: -139.895 Base-Backbone interact. energy: -1.645 local terms energy: -176.780230 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -30.731 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -508.551326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.551326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.551326 (E_RNA) where: Base-Base interactions energy: -327.019 where: short stacking energy: -138.816 Base-Backbone interact. energy: -1.157 local terms energy: -180.374737 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -44.624 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -496.974916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.974916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974916 (E_RNA) where: Base-Base interactions energy: -333.974 where: short stacking energy: -137.408 Base-Backbone interact. energy: -1.934 local terms energy: -161.066689 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -43.706 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -486.964315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964315 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.484 local terms energy: -153.016974 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -35.832 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -298.899880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899880 (E_RNA) where: Base-Base interactions energy: -170.752 where: short stacking energy: -87.424 Base-Backbone interact. energy: -1.146 local terms energy: -127.001742 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -10.013 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -285.863792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.863792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.863792 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.933 local terms energy: -123.519717 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -9.906 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -175.007025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.007025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.007025 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -44.245 Base-Backbone interact. energy: -1.224 local terms energy: -113.055987 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -162.027575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.027575 (E_RNA) where: Base-Base interactions energy: -57.162 where: short stacking energy: -45.158 Base-Backbone interact. energy: 2.804 local terms energy: -107.669586 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.825 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -593.951448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951448 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.776 local terms energy: -199.042674 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -548.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680992 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -136.824 Base-Backbone interact. energy: -1.751 local terms energy: -185.615457 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -518.366778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.366778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366778 (E_RNA) where: Base-Base interactions energy: -344.642 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.329 local terms energy: -173.396583 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -36.481 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -497.209883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.209883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.209883 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.823 local terms energy: -162.036961 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -463.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431365 (E_RNA) where: Base-Base interactions energy: -291.381 where: short stacking energy: -133.193 Base-Backbone interact. energy: -0.232 local terms energy: -171.817944 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -20.977 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -480.318899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.318899 (E_RNA) where: Base-Base interactions energy: -310.084 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.050 local terms energy: -170.185376 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -296.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.731256 (E_RNA) where: Base-Base interactions energy: -155.976 where: short stacking energy: -79.670 Base-Backbone interact. energy: -1.425 local terms energy: -139.330920 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -12.602 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -292.482736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.482736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.482736 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.456 local terms energy: -126.268786 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -174.226950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.226950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.226950 (E_RNA) where: Base-Base interactions energy: -76.311 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.718 local terms energy: -97.198076 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -148.326913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.326913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.326913 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -29.715 Base-Backbone interact. energy: 0.525 local terms energy: -104.540087 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -593.152545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152545 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.879 local terms energy: -183.755993 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -564.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078097 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.779 local terms energy: -178.441824 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -501.007164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007164 (E_RNA) where: Base-Base interactions energy: -322.565 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.370 local terms energy: -178.072775 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -499.300267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.300267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.300267 (E_RNA) where: Base-Base interactions energy: -322.950 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.141 local terms energy: -176.209138 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -465.442660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.442660 (E_RNA) where: Base-Base interactions energy: -295.094 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.528 local terms energy: -169.821459 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -40.805 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -458.575983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.575983 (E_RNA) where: Base-Base interactions energy: -301.827 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.288 local terms energy: -156.461261 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -28.232 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: 430 Temperature: 1.200000 Total energy: -319.251097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.251097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.251097 (E_RNA) where: Base-Base interactions energy: -182.845 where: short stacking energy: -89.615 Base-Backbone interact. energy: -1.437 local terms energy: -134.969421 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -13.651 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -285.180458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.180458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.180458 (E_RNA) where: Base-Base interactions energy: -157.080 where: short stacking energy: -79.981 Base-Backbone interact. energy: 0.436 local terms energy: -128.536558 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -177.444815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.444815 (E_RNA) where: Base-Base interactions energy: -64.167 where: short stacking energy: -37.456 Base-Backbone interact. energy: -1.029 local terms energy: -112.249095 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -155.018412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.018412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.018412 (E_RNA) where: Base-Base interactions energy: -42.556 where: short stacking energy: -33.284 Base-Backbone interact. energy: 0.375 local terms energy: -112.837196 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -584.975730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.975730 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.770 local terms energy: -195.568350 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -546.746403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746403 (E_RNA) where: Base-Base interactions energy: -366.067 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.217 local terms energy: -180.462814 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -31.327 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -483.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830199 (E_RNA) where: Base-Base interactions energy: -302.012 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.859 local terms energy: -180.958795 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -36.345 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -494.575890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.575890 (E_RNA) where: Base-Base interactions energy: -315.875 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.208 local terms energy: -178.493078 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -467.044899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.044899 (E_RNA) where: Base-Base interactions energy: -292.967 where: short stacking energy: -126.894 Base-Backbone interact. energy: -0.316 local terms energy: -173.761850 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -467.647942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.647942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647942 (E_RNA) where: Base-Base interactions energy: -309.506 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.260 local terms energy: -157.881557 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.784 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -311.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.423989 (E_RNA) where: Base-Base interactions energy: -181.489 where: short stacking energy: -81.637 Base-Backbone interact. energy: 7.379 local terms energy: -137.314324 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -284.263626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.263626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.263626 (E_RNA) where: Base-Base interactions energy: -152.343 where: short stacking energy: -71.993 Base-Backbone interact. energy: 0.949 local terms energy: -132.869692 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -168.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.356556 (E_RNA) where: Base-Base interactions energy: -53.011 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.377 local terms energy: -114.969171 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -157.369093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.369093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.369093 (E_RNA) where: Base-Base interactions energy: -46.338 where: short stacking energy: -42.492 Base-Backbone interact. energy: 1.824 local terms energy: -112.854970 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -576.674621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.674621 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.915 local terms energy: -189.039835 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -43.942 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: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -597.718796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718796 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -155.515 Base-Backbone interact. energy: -1.133 local terms energy: -190.350261 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -21.878 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: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -531.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.154296 (E_RNA) where: Base-Base interactions energy: -344.890 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.328 local terms energy: -185.936296 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -488.969175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.969175 (E_RNA) where: Base-Base interactions energy: -308.228 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.571 local terms energy: -180.170070 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -41.627 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -472.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787329 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.089 local terms energy: -158.398757 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.249 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -435.234709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.234709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234709 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -117.653 Base-Backbone interact. energy: 0.385 local terms energy: -169.547179 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -30.026 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -299.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.027195 (E_RNA) where: Base-Base interactions energy: -167.252 where: short stacking energy: -87.493 Base-Backbone interact. energy: -1.369 local terms energy: -130.406846 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -285.618542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.618542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.618542 (E_RNA) where: Base-Base interactions energy: -164.315 where: short stacking energy: -79.230 Base-Backbone interact. energy: -1.043 local terms energy: -120.261025 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -174.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.988752 (E_RNA) where: Base-Base interactions energy: -55.831 where: short stacking energy: -53.292 Base-Backbone interact. energy: 1.429 local terms energy: -120.586347 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -163.982127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.982127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.982127 (E_RNA) where: Base-Base interactions energy: -57.131 where: short stacking energy: -44.896 Base-Backbone interact. energy: 0.062 local terms energy: -106.913699 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -581.624896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.624896 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -159.914 Base-Backbone interact. energy: -1.700 local terms energy: -198.937417 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.293649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293649 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -145.539 Base-Backbone interact. energy: -2.389 local terms energy: -188.329138 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -520.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819084 (E_RNA) where: Base-Base interactions energy: -340.901 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.365 local terms energy: -179.552695 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.757 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -477.609387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.609387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609387 (E_RNA) where: Base-Base interactions energy: -312.884 where: short stacking energy: -133.487 Base-Backbone interact. energy: -0.569 local terms energy: -164.157235 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -443.792614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.792614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.792614 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -124.196 Base-Backbone interact. energy: -1.001 local terms energy: -156.481834 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -403.411068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.411068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.411068 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -100.620 Base-Backbone interact. energy: -0.259 local terms energy: -144.012837 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -16.558 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: 433 Temperature: 1.200000 Total energy: -291.299326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.299326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.299326 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -70.161 Base-Backbone interact. energy: -1.837 local terms energy: -133.035216 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -17.971 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: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -280.624212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.624212 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.128 local terms energy: -121.173811 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -169.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.757040 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.535 local terms energy: -116.926918 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -161.775108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.775108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.775108 (E_RNA) where: Base-Base interactions energy: -61.985 where: short stacking energy: -51.420 Base-Backbone interact. energy: -1.835 local terms energy: -97.954845 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -17.078 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -615.896944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.896944 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -159.158 Base-Backbone interact. energy: 0.346 local terms energy: -189.824594 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -576.210183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210183 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.680 local terms energy: -184.480386 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -46.346 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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -521.722337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722337 (E_RNA) where: Base-Base interactions energy: -351.221 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.988 local terms energy: -169.514093 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -40.839 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -478.954785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.954785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.954785 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -121.045 Base-Backbone interact. energy: -1.386 local terms energy: -168.540775 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -36.268 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -39.554 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -478.579756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.579756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579756 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -127.138 Base-Backbone interact. energy: 0.680 local terms energy: -155.875473 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -409.317601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.317601 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.069 local terms energy: -151.695357 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -292.696941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.696941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.696941 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.622 local terms energy: -131.264172 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -280.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.746120 (E_RNA) where: Base-Base interactions energy: -149.047 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.297 local terms energy: -131.401957 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -13.201 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -173.282443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.282443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.282443 (E_RNA) where: Base-Base interactions energy: -57.028 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.984 local terms energy: -115.270943 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -152.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.478220 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.090 local terms energy: -106.663207 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: 6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -607.872077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872077 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -156.827 Base-Backbone interact. energy: 2.158 local terms energy: -187.831223 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -573.804144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.804144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804144 (E_RNA) where: Base-Base interactions energy: -387.375 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.611 local terms energy: -185.817223 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -519.934495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.934495 (E_RNA) where: Base-Base interactions energy: -345.862 where: short stacking energy: -140.614 Base-Backbone interact. energy: -1.465 local terms energy: -172.607113 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -40.362 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -492.905123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.905123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.905123 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -131.618 Base-Backbone interact. energy: 0.301 local terms energy: -180.751650 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -489.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357341 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -133.694 Base-Backbone interact. energy: -0.639 local terms energy: -169.469669 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -405.969586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.969586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.969586 (E_RNA) where: Base-Base interactions energy: -256.140 where: short stacking energy: -111.878 Base-Backbone interact. energy: 0.301 local terms energy: -150.129860 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -339.518997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.518997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.518997 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -75.402 Base-Backbone interact. energy: -0.928 local terms energy: -138.321218 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -284.410337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.410337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.410337 (E_RNA) where: Base-Base interactions energy: -145.456 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.078 local terms energy: -138.875375 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -165.571845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.571845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.571845 (E_RNA) where: Base-Base interactions energy: -58.598 where: short stacking energy: -48.396 Base-Backbone interact. energy: 0.294 local terms energy: -107.268165 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.305 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -183.784719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.784719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.784719 (E_RNA) where: Base-Base interactions energy: -80.870 where: short stacking energy: -49.642 Base-Backbone interact. energy: 2.052 local terms energy: -104.966686 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -26.232 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -614.350302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.350302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.350302 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -161.018 Base-Backbone interact. energy: -2.446 local terms energy: -188.760524 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -44.742 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -559.679604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.679604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679604 (E_RNA) where: Base-Base interactions energy: -368.166 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.866 local terms energy: -190.648070 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -532.466015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.466015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466015 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -129.729 Base-Backbone interact. energy: -0.685 local terms energy: -165.155996 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -485.325596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.325596 (E_RNA) where: Base-Base interactions energy: -326.114 where: short stacking energy: -137.863 Base-Backbone interact. energy: 0.938 local terms energy: -160.149347 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -415.521577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.521577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.521577 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.519 local terms energy: -156.802004 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -487.315303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.315303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.315303 (E_RNA) where: Base-Base interactions energy: -334.845 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.433 local terms energy: -152.036843 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -302.140595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.140595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.140595 (E_RNA) where: Base-Base interactions energy: -157.582 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.624 local terms energy: -143.934548 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -297.042981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.042981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042981 (E_RNA) where: Base-Base interactions energy: -159.181 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.490 local terms energy: -137.372342 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -17.088 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -176.811174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.811174 (E_RNA) where: Base-Base interactions energy: -64.802 where: short stacking energy: -59.644 Base-Backbone interact. energy: -1.596 local terms energy: -110.412963 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -150.878031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.878031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.878031 (E_RNA) where: Base-Base interactions energy: -41.183 where: short stacking energy: -33.175 Base-Backbone interact. energy: 0.223 local terms energy: -109.918283 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -617.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636363 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.324 local terms energy: -191.829689 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -52.237 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -559.349813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.349813 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.709 local terms energy: -182.793174 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -534.631822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631822 (E_RNA) where: Base-Base interactions energy: -377.006 where: short stacking energy: -127.456 Base-Backbone interact. energy: -1.787 local terms energy: -155.839310 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -26.182 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -479.836654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.836654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.836654 (E_RNA) where: Base-Base interactions energy: -300.996 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.441 local terms energy: -179.281591 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -37.118 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -418.515591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.515591 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.488 local terms energy: -153.172214 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -25.363 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -472.675671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.675671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675671 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -122.791 Base-Backbone interact. energy: 0.652 local terms energy: -153.175067 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -317.300432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.300432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.300432 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -91.080 Base-Backbone interact. energy: -1.690 local terms energy: -129.298825 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -292.255818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.255818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255818 (E_RNA) where: Base-Base interactions energy: -160.115 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.207 local terms energy: -131.934190 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -31.035 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -160.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.347379 (E_RNA) where: Base-Base interactions energy: -56.658 where: short stacking energy: -37.288 Base-Backbone interact. energy: -0.664 local terms energy: -103.025850 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -10.688 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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -169.400217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.400217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.400217 (E_RNA) where: Base-Base interactions energy: -69.732 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.287 local terms energy: -99.381218 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: 6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.396068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396068 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -153.528 Base-Backbone interact. energy: -1.296 local terms energy: -192.174020 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -26.525 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -553.460147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.460147 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -158.939 Base-Backbone interact. energy: -3.107 local terms energy: -186.579154 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -28.885 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -560.881700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.881700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881700 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.744 local terms energy: -183.682204 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -43.311 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -475.494986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.494986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494986 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.588 local terms energy: -161.784224 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -501.210613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.210613 (E_RNA) where: Base-Base interactions energy: -340.517 where: short stacking energy: -146.911 Base-Backbone interact. energy: -1.243 local terms energy: -159.451196 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -413.825523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.825523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.825523 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -120.519 Base-Backbone interact. energy: -1.123 local terms energy: -151.527836 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -33.453 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -299.643273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.643273 (E_RNA) where: Base-Base interactions energy: -161.861 where: short stacking energy: -82.854 Base-Backbone interact. energy: 0.372 local terms energy: -138.154139 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -294.640904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.640904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.640904 (E_RNA) where: Base-Base interactions energy: -157.296 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.963 local terms energy: -136.381286 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -190.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.504668 (E_RNA) where: Base-Base interactions energy: -81.526 where: short stacking energy: -47.372 Base-Backbone interact. energy: 0.597 local terms energy: -109.575472 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -157.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.539780 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.730 local terms energy: -124.472188 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: 5.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -614.481714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481714 (E_RNA) where: Base-Base interactions energy: -415.586 where: short stacking energy: -160.569 Base-Backbone interact. energy: -1.369 local terms energy: -197.526619 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -52.938 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -569.706380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.706380 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -146.943 Base-Backbone interact. energy: -1.695 local terms energy: -184.206676 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -546.353817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353817 (E_RNA) where: Base-Base interactions energy: -365.351 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.250 local terms energy: -180.752868 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -27.543 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -519.407378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407378 (E_RNA) where: Base-Base interactions energy: -347.705 where: short stacking energy: -136.981 Base-Backbone interact. energy: -1.919 local terms energy: -169.783748 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -464.788816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788816 (E_RNA) where: Base-Base interactions energy: -303.504 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.032 local terms energy: -161.252788 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -410.501612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.501612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.501612 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -113.389 Base-Backbone interact. energy: 0.004 local terms energy: -152.814073 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -23.605 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -300.587588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.587588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.587588 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -76.061 Base-Backbone interact. energy: -0.673 local terms energy: -141.367624 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -14.792 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -280.311291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.311291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.311291 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.872 local terms energy: -120.316305 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -15.717 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -191.013166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.013166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.013166 (E_RNA) where: Base-Base interactions energy: -85.435 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.426 local terms energy: -105.152207 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -19.359 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -149.412293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.412293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.412293 (E_RNA) where: Base-Base interactions energy: -42.131 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.743 local terms energy: -106.538301 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: 7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -618.204820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.204820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204820 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -158.703 Base-Backbone interact. energy: -1.413 local terms energy: -197.991822 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.856 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -577.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.049521 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.918 local terms energy: -183.168645 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -39.035 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: 440 Temperature: 1.000000 Total energy: -536.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993471 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -141.469 Base-Backbone interact. energy: -1.188 local terms energy: -170.077997 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -532.005836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.005836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005836 (E_RNA) where: Base-Base interactions energy: -354.730 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.406 local terms energy: -176.868976 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -496.450684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450684 (E_RNA) where: Base-Base interactions energy: -316.193 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.280 local terms energy: -180.537261 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -401.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.995217 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.770 local terms energy: -160.607015 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -287.774472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.774472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.774472 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -73.019 Base-Backbone interact. energy: 0.826 local terms energy: -137.036331 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -288.426598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.426598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.426598 (E_RNA) where: Base-Base interactions energy: -153.664 where: short stacking energy: -79.974 Base-Backbone interact. energy: -1.544 local terms energy: -133.219138 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -181.681916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.681916 (E_RNA) where: Base-Base interactions energy: -61.787 where: short stacking energy: -48.451 Base-Backbone interact. energy: -0.780 local terms energy: -119.114512 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -155.730791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.730791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.730791 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -37.122 Base-Backbone interact. energy: -1.399 local terms energy: -114.275377 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.552 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -602.879478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879478 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -163.314 Base-Backbone interact. energy: -2.757 local terms energy: -184.186978 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.197 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -584.444172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.444172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444172 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.289 local terms energy: -180.672302 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -537.074810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.074810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.074810 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -143.988 Base-Backbone interact. energy: -1.462 local terms energy: -175.554992 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -532.209911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.209911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209911 (E_RNA) where: Base-Base interactions energy: -354.410 where: short stacking energy: -144.339 Base-Backbone interact. energy: -0.247 local terms energy: -177.552002 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -42.984 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -482.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393861 (E_RNA) where: Base-Base interactions energy: -319.699 where: short stacking energy: -138.929 Base-Backbone interact. energy: 0.165 local terms energy: -162.859844 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -41.505 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -393.706122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.706122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.706122 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -108.689 Base-Backbone interact. energy: -0.673 local terms energy: -155.721478 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -308.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.849078 (E_RNA) where: Base-Base interactions energy: -164.669 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.460 local terms energy: -143.719817 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -18.058 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -284.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.082097 (E_RNA) where: Base-Base interactions energy: -152.302 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.175 local terms energy: -131.605823 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -171.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.051908 (E_RNA) where: Base-Base interactions energy: -73.021 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.610 local terms energy: -97.421319 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: 6.015 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -166.715158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.715158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.715158 (E_RNA) where: Base-Base interactions energy: -61.697 where: short stacking energy: -39.275 Base-Backbone interact. energy: -1.022 local terms energy: -103.995421 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -590.188312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188312 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.878 local terms energy: -179.233504 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -574.247418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247418 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -149.437 Base-Backbone interact. energy: -1.186 local terms energy: -186.503238 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.889 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -564.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.886350 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -144.567 Base-Backbone interact. energy: -1.483 local terms energy: -192.617737 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -535.805702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.805702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.805702 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.429 local terms energy: -180.210255 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -38.916 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -469.324158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.324158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.324158 (E_RNA) where: Base-Base interactions energy: -308.950 where: short stacking energy: -128.458 Base-Backbone interact. energy: 3.027 local terms energy: -163.401113 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -388.810532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.810532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.810532 (E_RNA) where: Base-Base interactions energy: -251.774 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.563 local terms energy: -136.472928 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -300.522287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.522287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.522287 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -80.035 Base-Backbone interact. energy: 2.121 local terms energy: -137.363253 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -21.101 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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -284.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.235267 (E_RNA) where: Base-Base interactions energy: -152.361 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.822 local terms energy: -131.052506 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -149.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.369891 (E_RNA) where: Base-Base interactions energy: -45.845 where: short stacking energy: -22.382 Base-Backbone interact. energy: -0.308 local terms energy: -103.216581 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -158.070854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.070854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.070854 (E_RNA) where: Base-Base interactions energy: -56.363 where: short stacking energy: -45.300 Base-Backbone interact. energy: -0.237 local terms energy: -101.471219 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -7.641 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.272901 (E_RNA) where: Base-Base interactions energy: -410.399 where: short stacking energy: -162.970 Base-Backbone interact. energy: -2.341 local terms energy: -192.533032 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -31.002 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -572.639500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639500 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.179 local terms energy: -191.034303 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -571.887842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887842 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.949 local terms energy: -174.144467 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -547.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453530 (E_RNA) where: Base-Base interactions energy: -356.814 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.991 local terms energy: -191.630506 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -478.529402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529402 (E_RNA) where: Base-Base interactions energy: -318.462 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.384 local terms energy: -159.683418 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -42.144 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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -388.943595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943595 (E_RNA) where: Base-Base interactions energy: -240.708 where: short stacking energy: -110.153 Base-Backbone interact. energy: 1.134 local terms energy: -149.369164 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -317.405691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.405691 (E_RNA) where: Base-Base interactions energy: -181.482 where: short stacking energy: -78.291 Base-Backbone interact. energy: 2.139 local terms energy: -138.062457 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -281.612945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.612945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.612945 (E_RNA) where: Base-Base interactions energy: -151.841 where: short stacking energy: -76.634 Base-Backbone interact. energy: 0.646 local terms energy: -130.417434 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -158.681870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.681870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.681870 (E_RNA) where: Base-Base interactions energy: -57.815 where: short stacking energy: -57.226 Base-Backbone interact. energy: -1.844 local terms energy: -99.022773 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -146.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.338539 (E_RNA) where: Base-Base interactions energy: -41.444 where: short stacking energy: -30.646 Base-Backbone interact. energy: -1.040 local terms energy: -103.854831 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -21.143 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: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -593.630161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630161 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -157.462 Base-Backbone interact. energy: -1.987 local terms energy: -193.654008 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -562.031968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031968 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -155.719 Base-Backbone interact. energy: -1.053 local terms energy: -188.789949 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -49.149 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -571.909649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909649 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.163 local terms energy: -193.404293 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -525.019179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.019179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.019179 (E_RNA) where: Base-Base interactions energy: -354.181 where: short stacking energy: -139.635 Base-Backbone interact. energy: 2.171 local terms energy: -173.009874 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -26.223 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -496.953445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.953445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953445 (E_RNA) where: Base-Base interactions energy: -329.803 where: short stacking energy: -134.233 Base-Backbone interact. energy: -0.488 local terms energy: -166.662083 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -384.394671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.394671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.394671 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.461 local terms energy: -151.837136 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -307.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.770886 (E_RNA) where: Base-Base interactions energy: -169.834 where: short stacking energy: -85.034 Base-Backbone interact. energy: -0.536 local terms energy: -137.400930 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -22.125 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -279.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.085661 (E_RNA) where: Base-Base interactions energy: -159.185 where: short stacking energy: -75.304 Base-Backbone interact. energy: 0.589 local terms energy: -120.489325 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -163.122604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.122604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.122604 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.736 local terms energy: -111.850661 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -8.438 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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -158.944646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.944646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.944646 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -40.994 Base-Backbone interact. energy: -1.129 local terms energy: -105.551411 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -600.867758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867758 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.717 local terms energy: -181.519916 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -581.719897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719897 (E_RNA) where: Base-Base interactions energy: -391.219 where: short stacking energy: -153.057 Base-Backbone interact. energy: -1.270 local terms energy: -189.230467 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -552.211404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211404 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.065 local terms energy: -181.342247 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -524.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376260 (E_RNA) where: Base-Base interactions energy: -352.196 where: short stacking energy: -147.907 Base-Backbone interact. energy: -1.081 local terms energy: -171.099159 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -476.212919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.212919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212919 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -118.453 Base-Backbone interact. energy: 0.754 local terms energy: -172.979757 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -36.862 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -385.011595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.011595 (E_RNA) where: Base-Base interactions energy: -235.550 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.611 local terms energy: -148.850671 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -297.047774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.047774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.047774 (E_RNA) where: Base-Base interactions energy: -166.265 where: short stacking energy: -76.786 Base-Backbone interact. energy: -2.140 local terms energy: -128.642383 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -278.586603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.586603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.586603 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -67.148 Base-Backbone interact. energy: 0.133 local terms energy: -129.562747 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -9.820 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -182.164335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.164335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.164335 (E_RNA) where: Base-Base interactions energy: -84.514 where: short stacking energy: -60.943 Base-Backbone interact. energy: 1.606 local terms energy: -99.256104 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -5.502 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -167.940255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.940255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.940255 (E_RNA) where: Base-Base interactions energy: -42.133 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.668 local terms energy: -125.139813 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -589.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746991 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -152.196 Base-Backbone interact. energy: -1.922 local terms energy: -187.778327 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -607.231272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231272 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -166.376 Base-Backbone interact. energy: -1.172 local terms energy: -184.394064 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -55.149 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -554.152265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152265 (E_RNA) where: Base-Base interactions energy: -373.088 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.073 local terms energy: -180.990836 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -527.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.987762 (E_RNA) where: Base-Base interactions energy: -350.746 where: short stacking energy: -141.881 Base-Backbone interact. energy: -0.078 local terms energy: -177.163819 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -38.334 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -451.475832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.475832 (E_RNA) where: Base-Base interactions energy: -295.406 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.555 local terms energy: -155.515791 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.950 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -375.817604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.817604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.817604 (E_RNA) where: Base-Base interactions energy: -228.412 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.785 local terms energy: -146.620325 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -20.437 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -298.893843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.893843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.893843 (E_RNA) where: Base-Base interactions energy: -173.625 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.776 local terms energy: -124.492628 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -274.908711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.908711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908711 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.987 local terms energy: -127.274311 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -162.324522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.324522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.324522 (E_RNA) where: Base-Base interactions energy: -42.959 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.539 local terms energy: -118.827270 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: 0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -144.524172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.524172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.524172 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -30.113 Base-Backbone interact. energy: 0.192 local terms energy: -96.485906 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -583.864136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864136 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.775 local terms energy: -192.739292 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -592.312211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312211 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.849 local terms energy: -187.156070 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -51.811 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -562.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076952 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.124 local terms energy: -192.340578 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.768 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -526.952504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952504 (E_RNA) where: Base-Base interactions energy: -358.875 where: short stacking energy: -134.096 Base-Backbone interact. energy: 0.186 local terms energy: -168.263186 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -489.980426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.980426 (E_RNA) where: Base-Base interactions energy: -322.442 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.318 local terms energy: -167.220339 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -390.608870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.608870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.608870 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -99.438 Base-Backbone interact. energy: 0.014 local terms energy: -146.752831 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.046 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -298.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.206574 (E_RNA) where: Base-Base interactions energy: -170.077 where: short stacking energy: -91.297 Base-Backbone interact. energy: -0.350 local terms energy: -127.780389 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -296.586022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.586022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.586022 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.664 local terms energy: -140.866387 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -11.599 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -197.480977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.480977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.480977 (E_RNA) where: Base-Base interactions energy: -88.261 where: short stacking energy: -62.505 Base-Backbone interact. energy: 0.850 local terms energy: -110.069981 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -148.371576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.371576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.371576 (E_RNA) where: Base-Base interactions energy: -52.908 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.750 local terms energy: -94.713650 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: 8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -610.325419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.325419 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -160.234 Base-Backbone interact. energy: -1.828 local terms energy: -184.161041 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -21.508 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -580.968923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968923 (E_RNA) where: Base-Base interactions energy: -393.375 where: short stacking energy: -152.468 Base-Backbone interact. energy: -1.920 local terms energy: -185.674011 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.814 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -536.436223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.436223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436223 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.346 local terms energy: -183.679814 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -530.483108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.483108 (E_RNA) where: Base-Base interactions energy: -348.774 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.198 local terms energy: -181.510876 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -477.043269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.043269 (E_RNA) where: Base-Base interactions energy: -306.445 where: short stacking energy: -127.841 Base-Backbone interact. energy: -2.501 local terms energy: -168.097070 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.530 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -388.016926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016926 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.910 local terms energy: -142.612897 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -35.756 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: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -316.334969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.334969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.334969 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.430 local terms energy: -141.788375 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -17.354 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -290.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.503526 (E_RNA) where: Base-Base interactions energy: -148.937 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.211 local terms energy: -141.355863 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -19.336 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -161.217518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.217518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.217518 (E_RNA) where: Base-Base interactions energy: -59.562 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.561 local terms energy: -101.094688 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: 6.817 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -157.682263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.682263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.682263 (E_RNA) where: Base-Base interactions energy: -55.682 where: short stacking energy: -57.231 Base-Backbone interact. energy: -0.919 local terms energy: -101.080901 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -4.404 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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -617.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.652751 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -148.371 Base-Backbone interact. energy: -2.587 local terms energy: -192.319250 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -573.568752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568752 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.177 local terms energy: -180.629637 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -550.210134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.210134 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.974 local terms energy: -176.995656 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -45.972 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -537.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519224 (E_RNA) where: Base-Base interactions energy: -353.875 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.892 local terms energy: -182.752318 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -485.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.289482 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.113 local terms energy: -174.512827 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -22.831 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -403.143180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.143180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.143180 (E_RNA) where: Base-Base interactions energy: -252.973 where: short stacking energy: -110.311 Base-Backbone interact. energy: -1.898 local terms energy: -148.271878 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -296.025808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.025808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025808 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.314 local terms energy: -132.411578 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -8.614 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -276.417177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.417177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.417177 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -77.897 Base-Backbone interact. energy: -0.565 local terms energy: -123.844332 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -180.790245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.790245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.790245 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -54.439 Base-Backbone interact. energy: 0.242 local terms energy: -114.404620 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -157.896602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.896602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.896602 (E_RNA) where: Base-Base interactions energy: -62.989 where: short stacking energy: -44.692 Base-Backbone interact. energy: -2.285 local terms energy: -92.622573 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: 8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -617.276235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.276235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276235 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -151.450 Base-Backbone interact. energy: 0.040 local terms energy: -191.708661 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -51.138 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: 450 Temperature: 0.950000 Total energy: -585.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536737 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -152.042 Base-Backbone interact. energy: -1.048 local terms energy: -181.405986 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -541.458422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.458422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458422 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -144.849 Base-Backbone interact. energy: 0.141 local terms energy: -183.429338 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -523.255302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.255302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.255302 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.146 local terms energy: -174.056802 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -483.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.221572 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -140.038 Base-Backbone interact. energy: 1.826 local terms energy: -165.709755 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -369.272052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272052 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -99.032 Base-Backbone interact. energy: 0.417 local terms energy: -142.648933 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -298.669410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.669410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.669410 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.057 local terms energy: -138.253808 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -288.024650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.024650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.024650 (E_RNA) where: Base-Base interactions energy: -165.614 where: short stacking energy: -82.452 Base-Backbone interact. energy: 4.534 local terms energy: -126.945524 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -16.497 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: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -153.646039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.646039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646039 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -44.683 Base-Backbone interact. energy: 1.971 local terms energy: -108.268832 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: 5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -149.089926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.089926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.089926 (E_RNA) where: Base-Base interactions energy: -55.697 where: short stacking energy: -50.655 Base-Backbone interact. energy: 1.049 local terms energy: -94.441749 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -15.096 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -599.861329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861329 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.240 local terms energy: -182.915080 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -24.449 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -578.583402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583402 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -171.617 Base-Backbone interact. energy: -1.817 local terms energy: -184.972255 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -54.095 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -521.853112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.853112 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -143.273 Base-Backbone interact. energy: -0.467 local terms energy: -180.947653 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -523.144369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144369 (E_RNA) where: Base-Base interactions energy: -346.030 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.081 local terms energy: -177.034054 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -480.479613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.479613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479613 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.279 local terms energy: -176.664737 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -35.309 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -388.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749593 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.422 local terms energy: -144.692035 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -25.500 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: 451 Temperature: 1.200000 Total energy: -300.808570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.808570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.808570 (E_RNA) where: Base-Base interactions energy: -158.063 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.434 local terms energy: -142.311446 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -21.653 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -285.116057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.116057 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -73.999 Base-Backbone interact. energy: -1.302 local terms energy: -134.469184 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -164.298581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.298581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.298581 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.644 local terms energy: -122.461914 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: 5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -158.586977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.586977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.586977 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -35.958 Base-Backbone interact. energy: -1.199 local terms energy: -95.341452 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 11.613 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832573 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -156.945 Base-Backbone interact. energy: 1.548 local terms energy: -194.675261 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -30.475 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -578.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245313 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -142.811 Base-Backbone interact. energy: -1.851 local terms energy: -184.177906 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -51.990 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -519.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.539221 (E_RNA) where: Base-Base interactions energy: -350.843 where: short stacking energy: -132.982 Base-Backbone interact. energy: -1.725 local terms energy: -166.971116 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -519.098393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.098393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098393 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.415 local terms energy: -177.773054 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -43.495 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: 452 Temperature: 1.100000 Total energy: -476.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.844659 (E_RNA) where: Base-Base interactions energy: -307.678 where: short stacking energy: -131.497 Base-Backbone interact. energy: -0.206 local terms energy: -168.961203 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -405.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.831052 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -103.965 Base-Backbone interact. energy: -1.268 local terms energy: -136.518039 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.437 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: 452 Temperature: 1.200000 Total energy: -308.636140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.636140 (E_RNA) where: Base-Base interactions energy: -174.666 where: short stacking energy: -84.491 Base-Backbone interact. energy: 0.159 local terms energy: -134.128817 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -17.034 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -313.314052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.314052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.314052 (E_RNA) where: Base-Base interactions energy: -166.453 where: short stacking energy: -88.813 Base-Backbone interact. energy: 4.578 local terms energy: -151.439459 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -181.427606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.427606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.427606 (E_RNA) where: Base-Base interactions energy: -73.230 where: short stacking energy: -56.430 Base-Backbone interact. energy: 2.067 local terms energy: -110.264417 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -3.351 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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -159.536732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.536732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.536732 (E_RNA) where: Base-Base interactions energy: -59.315 where: short stacking energy: -45.968 Base-Backbone interact. energy: -1.232 local terms energy: -98.990028 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: 3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.134693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134693 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -158.240 Base-Backbone interact. energy: -2.777 local terms energy: -186.654794 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -571.382190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382190 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -153.390 Base-Backbone interact. energy: 0.170 local terms energy: -199.042602 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -51.091 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -523.941634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.941634 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -142.403 Base-Backbone interact. energy: -1.286 local terms energy: -169.030367 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -482.798833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.798833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798833 (E_RNA) where: Base-Base interactions energy: -311.671 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.949 local terms energy: -170.178681 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -35.637 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -494.988083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.988083 (E_RNA) where: Base-Base interactions energy: -327.408 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.696 local terms energy: -166.883852 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -409.088666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.088666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.088666 (E_RNA) where: Base-Base interactions energy: -245.277 where: short stacking energy: -100.807 Base-Backbone interact. energy: 0.448 local terms energy: -164.260616 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -22.064 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -315.709101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.709101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.709101 (E_RNA) where: Base-Base interactions energy: -174.568 where: short stacking energy: -85.557 Base-Backbone interact. energy: 0.109 local terms energy: -141.249384 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -300.240008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.240008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.240008 (E_RNA) where: Base-Base interactions energy: -162.261 where: short stacking energy: -69.319 Base-Backbone interact. energy: -0.477 local terms energy: -137.501443 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -170.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.345782 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -49.205 Base-Backbone interact. energy: 3.029 local terms energy: -124.066442 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -20.044 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: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -148.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.629707 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -35.083 Base-Backbone interact. energy: -0.378 local terms energy: -112.704666 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -578.234170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234170 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -158.027 Base-Backbone interact. energy: 2.800 local terms energy: -185.207994 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.919869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.919869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919869 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -160.403 Base-Backbone interact. energy: -1.609 local terms energy: -190.418066 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -543.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740153 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.517 local terms energy: -169.869859 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -490.591882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.591882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.591882 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -136.461 Base-Backbone interact. energy: -1.328 local terms energy: -170.253356 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -522.205546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205546 (E_RNA) where: Base-Base interactions energy: -343.974 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.361 local terms energy: -177.870254 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -44.532 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -389.467805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.467805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.467805 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -102.456 Base-Backbone interact. energy: -0.886 local terms energy: -139.240452 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -15.885 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -304.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.998818 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -88.808 Base-Backbone interact. energy: -1.104 local terms energy: -128.302058 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -350.163494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.163494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.163494 (E_RNA) where: Base-Base interactions energy: -214.705 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.531 local terms energy: -134.927937 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -165.091141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.091141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.091141 (E_RNA) where: Base-Base interactions energy: -73.219 where: short stacking energy: -58.182 Base-Backbone interact. energy: 1.636 local terms energy: -93.508942 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: 8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -153.320391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.320391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.320391 (E_RNA) where: Base-Base interactions energy: -56.973 where: short stacking energy: -45.322 Base-Backbone interact. energy: 1.198 local terms energy: -97.545422 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -587.026400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.026400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026400 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.650 local terms energy: -183.740885 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -581.939596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939596 (E_RNA) where: Base-Base interactions energy: -387.665 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.783 local terms energy: -193.492161 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -30.836 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -523.069542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.069542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.069542 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.226 local terms energy: -173.418477 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -504.524573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524573 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.745 local terms energy: -157.363191 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -484.716997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716997 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.346 local terms energy: -171.537057 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -34.588 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -391.122678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.122678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.122678 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.744 local terms energy: -144.133381 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -306.962314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.962314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.962314 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -80.487 Base-Backbone interact. energy: -1.522 local terms energy: -140.036485 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -321.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.254558 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.510 local terms energy: -131.545035 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -17.658 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -185.899021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.899021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.899021 (E_RNA) where: Base-Base interactions energy: -77.884 where: short stacking energy: -49.945 Base-Backbone interact. energy: 2.073 local terms energy: -110.087565 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -166.093269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.093269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.093269 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -40.482 Base-Backbone interact. energy: -1.054 local terms energy: -103.317411 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: 8.299 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.392760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392760 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -160.285 Base-Backbone interact. energy: -1.178 local terms energy: -195.152277 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -581.809368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.809368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809368 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.409 local terms energy: -186.112421 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.665 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -541.140255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140255 (E_RNA) where: Base-Base interactions energy: -356.762 where: short stacking energy: -152.708 Base-Backbone interact. energy: 0.562 local terms energy: -184.940923 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -47.347 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -532.046606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046606 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.932 local terms energy: -175.592418 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -468.649303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649303 (E_RNA) where: Base-Base interactions energy: -300.127 where: short stacking energy: -126.965 Base-Backbone interact. energy: 1.753 local terms energy: -170.274839 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -398.830410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.830410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.830410 (E_RNA) where: Base-Base interactions energy: -247.492 where: short stacking energy: -109.419 Base-Backbone interact. energy: 0.380 local terms energy: -151.717898 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -300.109645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.109645 (E_RNA) where: Base-Base interactions energy: -155.723 where: short stacking energy: -72.744 Base-Backbone interact. energy: -0.347 local terms energy: -144.039906 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -290.202652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.202652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.202652 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -78.447 Base-Backbone interact. energy: 0.145 local terms energy: -132.152832 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -207.230241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.230241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.230241 (E_RNA) where: Base-Base interactions energy: -100.175 where: short stacking energy: -56.897 Base-Backbone interact. energy: -1.179 local terms energy: -105.876881 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -156.038436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.038436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.038436 (E_RNA) where: Base-Base interactions energy: -51.176 where: short stacking energy: -28.765 Base-Backbone interact. energy: 0.597 local terms energy: -105.459681 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: 7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -610.899025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.899025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.899025 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.601 local terms energy: -203.223317 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -51.803 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: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -573.333190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333190 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.727 local terms energy: -172.126294 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -548.222732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222732 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.256 local terms energy: -179.815741 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -528.355680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.355680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355680 (E_RNA) where: Base-Base interactions energy: -357.769 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.218 local terms energy: -170.368848 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -42.127 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -462.118014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.118014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.118014 (E_RNA) where: Base-Base interactions energy: -297.711 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.575 local terms energy: -163.832392 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -400.929516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.929516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.929516 (E_RNA) where: Base-Base interactions energy: -240.337 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.393 local terms energy: -160.199580 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -323.981052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.981052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.981052 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.684 local terms energy: -146.964832 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -292.638506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.638506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.638506 (E_RNA) where: Base-Base interactions energy: -158.376 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.992 local terms energy: -133.270641 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -216.038406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038406 (E_RNA) where: Base-Base interactions energy: -97.516 where: short stacking energy: -58.839 Base-Backbone interact. energy: 0.044 local terms energy: -118.566296 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.377 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -149.786062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.786062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.786062 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -47.896 Base-Backbone interact. energy: 0.614 local terms energy: -96.917337 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -14.184 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -602.026986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.026986 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -166.748 Base-Backbone interact. energy: 1.967 local terms energy: -186.699485 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -49.684 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -556.239219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239219 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.430 local terms energy: -195.637952 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -550.033554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.033554 (E_RNA) where: Base-Base interactions energy: -364.902 where: short stacking energy: -147.595 Base-Backbone interact. energy: 2.253 local terms energy: -187.385061 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -50.722 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -522.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185505 (E_RNA) where: Base-Base interactions energy: -353.101 where: short stacking energy: -141.371 Base-Backbone interact. energy: -0.828 local terms energy: -168.256817 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -478.993374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993374 (E_RNA) where: Base-Base interactions energy: -303.386 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.350 local terms energy: -175.257586 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -382.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493673 (E_RNA) where: Base-Base interactions energy: -229.443 where: short stacking energy: -100.522 Base-Backbone interact. energy: 1.802 local terms energy: -154.852438 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -331.699324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699324 (E_RNA) where: Base-Base interactions energy: -195.583 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.332 local terms energy: -135.784696 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -286.980656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.980656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980656 (E_RNA) where: Base-Base interactions energy: -152.815 where: short stacking energy: -77.989 Base-Backbone interact. energy: -1.880 local terms energy: -132.285057 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -22.751 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: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -171.782779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.782779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.782779 (E_RNA) where: Base-Base interactions energy: -63.664 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.486 local terms energy: -107.633003 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: 11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -207.596602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.596602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.596602 (E_RNA) where: Base-Base interactions energy: -102.020 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.193 local terms energy: -105.383700 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: 2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -596.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270477 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.964 local terms energy: -196.885058 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.409 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -552.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907279 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.257 local terms energy: -190.044090 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -50.972 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: 459 Temperature: 1.000000 Total energy: -542.583864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583864 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -129.747 Base-Backbone interact. energy: -1.574 local terms energy: -177.649590 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -532.669487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669487 (E_RNA) where: Base-Base interactions energy: -350.159 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.184 local terms energy: -182.325980 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -458.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.856487 (E_RNA) where: Base-Base interactions energy: -294.992 where: short stacking energy: -120.168 Base-Backbone interact. energy: -1.137 local terms energy: -162.727010 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -20.347 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -394.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.228221 (E_RNA) where: Base-Base interactions energy: -256.790 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.299 local terms energy: -137.139480 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -306.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.792880 (E_RNA) where: Base-Base interactions energy: -166.377 where: short stacking energy: -80.711 Base-Backbone interact. energy: -0.453 local terms energy: -139.962220 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -285.574912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.574912 (E_RNA) where: Base-Base interactions energy: -158.736 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.070 local terms energy: -126.769065 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -161.325756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.325756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.325756 (E_RNA) where: Base-Base interactions energy: -66.216 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.996 local terms energy: -94.114323 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -254.449232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.449232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.449232 (E_RNA) where: Base-Base interactions energy: -125.202 where: short stacking energy: -62.262 Base-Backbone interact. energy: -0.369 local terms energy: -128.877461 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -569.899830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899830 (E_RNA) where: Base-Base interactions energy: -372.443 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.390 local terms energy: -197.066185 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787455 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -155.672 Base-Backbone interact. energy: -1.795 local terms energy: -177.294209 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -544.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897626 (E_RNA) where: Base-Base interactions energy: -370.611 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.176 local terms energy: -174.110826 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -530.306747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.306747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.306747 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -144.513 Base-Backbone interact. energy: -1.000 local terms energy: -172.268058 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -499.551803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551803 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.612 local terms energy: -153.710025 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -416.878951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.878951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.878951 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.181 local terms energy: -161.696003 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -363.828821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.828821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.828821 (E_RNA) where: Base-Base interactions energy: -216.841 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.886 local terms energy: -146.102326 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -30.540 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -294.492149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.492149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.492149 (E_RNA) where: Base-Base interactions energy: -169.884 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.663 local terms energy: -123.945416 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -269.205653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.205653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.205653 (E_RNA) where: Base-Base interactions energy: -151.898 where: short stacking energy: -77.597 Base-Backbone interact. energy: 0.133 local terms energy: -117.440331 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -12.202 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -154.432254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.432254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.432254 (E_RNA) where: Base-Base interactions energy: -54.140 where: short stacking energy: -44.719 Base-Backbone interact. energy: -0.559 local terms energy: -99.733081 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -564.267251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267251 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.297 local terms energy: -180.197464 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -578.559758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559758 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.842 local terms energy: -177.651989 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -560.282452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282452 (E_RNA) where: Base-Base interactions energy: -391.171 where: short stacking energy: -144.252 Base-Backbone interact. energy: -1.256 local terms energy: -167.855638 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -526.478077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.478077 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.165 local terms energy: -170.154682 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -491.039996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.039996 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.377 local terms energy: -156.234555 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -381.554613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.554613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554613 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.477 local terms energy: -149.371114 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -28.676 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: 461 Temperature: 1.200000 Total energy: -358.740397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.740397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.740397 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.728 local terms energy: -136.004814 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -273.913633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.913633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.913633 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -64.989 Base-Backbone interact. energy: -1.712 local terms energy: -136.326211 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -270.811726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.811726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.811726 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -62.350 Base-Backbone interact. energy: -0.499 local terms energy: -129.408193 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -34.953 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -160.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.777776 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.362 local terms energy: -99.304979 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: 2.045 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -591.016232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.016232 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -165.695 Base-Backbone interact. energy: 0.212 local terms energy: -185.475902 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -50.339 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -556.225098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225098 (E_RNA) where: Base-Base interactions energy: -369.136 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.558 local terms energy: -186.531386 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -553.477969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477969 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -150.201 Base-Backbone interact. energy: 0.282 local terms energy: -188.777976 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -27.653 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -544.518849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518849 (E_RNA) where: Base-Base interactions energy: -363.192 where: short stacking energy: -121.003 Base-Backbone interact. energy: 0.309 local terms energy: -181.635752 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -38.034 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -528.265330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.265330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.265330 (E_RNA) where: Base-Base interactions energy: -350.465 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.545 local terms energy: -177.255558 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -44.906 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -388.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.683125 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.398 local terms energy: -153.674344 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -419.996257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.996257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.996257 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -108.488 Base-Backbone interact. energy: -1.458 local terms energy: -139.028905 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -293.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470773 (E_RNA) where: Base-Base interactions energy: -173.609 where: short stacking energy: -72.329 Base-Backbone interact. energy: -0.379 local terms energy: -119.483190 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -273.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509328 (E_RNA) where: Base-Base interactions energy: -165.993 where: short stacking energy: -82.296 Base-Backbone interact. energy: -0.446 local terms energy: -107.070402 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -12.304 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: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -168.298914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.298914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.298914 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.560 local terms energy: -118.150302 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: 0.275 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -589.236076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.236076 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -154.256 Base-Backbone interact. energy: 0.795 local terms energy: -195.131722 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -36.796 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -560.062927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062927 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -141.987 Base-Backbone interact. energy: -0.671 local terms energy: -189.304502 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -545.517542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517542 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -147.189 Base-Backbone interact. energy: 0.054 local terms energy: -187.852622 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -531.106812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106812 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -143.850 Base-Backbone interact. energy: -1.564 local terms energy: -173.786372 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -522.114374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.114374 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -139.356 Base-Backbone interact. energy: -1.332 local terms energy: -157.421733 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -432.192854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.192854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.192854 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.136 local terms energy: -148.437230 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -369.097290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.097290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097290 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.646 local terms energy: -136.943050 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -25.556 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: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -277.895449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.895449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.895449 (E_RNA) where: Base-Base interactions energy: -152.683 where: short stacking energy: -72.918 Base-Backbone interact. energy: -1.726 local terms energy: -123.486464 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -269.456679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.456679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.456679 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -66.908 Base-Backbone interact. energy: -2.722 local terms energy: -119.584051 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -10.999 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: 463 Temperature: 1.350000 Total energy: -154.103786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.103786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.103786 (E_RNA) where: Base-Base interactions energy: -37.689 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.262 local terms energy: -116.152711 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -599.418706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418706 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -160.227 Base-Backbone interact. energy: 0.021 local terms energy: -196.095960 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -52.333 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -578.120077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120077 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -172.131 Base-Backbone interact. energy: -1.346 local terms energy: -176.826578 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -547.412012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412012 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.483 local terms energy: -168.315407 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -523.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743591 (E_RNA) where: Base-Base interactions energy: -346.000 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.123 local terms energy: -177.620434 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -522.910323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.910323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910323 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.313 local terms energy: -163.631795 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -427.449676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.449676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.449676 (E_RNA) where: Base-Base interactions energy: -275.091 where: short stacking energy: -116.702 Base-Backbone interact. energy: -0.334 local terms energy: -152.024824 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -30.461 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -385.109139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109139 (E_RNA) where: Base-Base interactions energy: -261.335 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.304 local terms energy: -123.470407 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -234.735087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.735087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.735087 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -54.528 Base-Backbone interact. energy: 1.281 local terms energy: -121.845706 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -28.915 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -276.452146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.452146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.452146 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.508 local terms energy: -108.885591 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -151.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.049903 (E_RNA) where: Base-Base interactions energy: -52.316 where: short stacking energy: -45.306 Base-Backbone interact. energy: 0.330 local terms energy: -99.063406 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: 11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.773212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773212 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -158.965 Base-Backbone interact. energy: -3.279 local terms energy: -187.596665 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -577.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448759 (E_RNA) where: Base-Base interactions energy: -384.709 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.753 local terms energy: -191.986867 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.229 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -526.457237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457237 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -146.393 Base-Backbone interact. energy: 0.116 local terms energy: -179.412806 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.076 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: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -538.962026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.962026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.962026 (E_RNA) where: Base-Base interactions energy: -360.965 where: short stacking energy: -142.177 Base-Backbone interact. energy: 1.573 local terms energy: -179.570155 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -38.755 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -522.036465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036465 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -140.382 Base-Backbone interact. energy: 0.438 local terms energy: -171.540416 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -402.027286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.027286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.027286 (E_RNA) where: Base-Base interactions energy: -258.879 where: short stacking energy: -110.964 Base-Backbone interact. energy: -1.516 local terms energy: -141.631805 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -368.598232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.598232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.598232 (E_RNA) where: Base-Base interactions energy: -230.712 where: short stacking energy: -97.996 Base-Backbone interact. energy: -2.033 local terms energy: -135.852851 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -291.757776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.757776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.757776 (E_RNA) where: Base-Base interactions energy: -162.038 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.215 local terms energy: -129.504280 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -208.522871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522871 (E_RNA) where: Base-Base interactions energy: -96.305 where: short stacking energy: -45.552 Base-Backbone interact. energy: 2.223 local terms energy: -114.440850 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: 1.290 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -185.825344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.825344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.825344 (E_RNA) where: Base-Base interactions energy: -85.893 where: short stacking energy: -53.824 Base-Backbone interact. energy: -1.352 local terms energy: -98.580072 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -597.316819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.316819 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -150.910 Base-Backbone interact. energy: -4.407 local terms energy: -176.114007 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -580.505120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505120 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -137.923 Base-Backbone interact. energy: -1.112 local terms energy: -191.118840 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -558.140682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140682 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -150.696 Base-Backbone interact. energy: -1.325 local terms energy: -188.632112 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -524.570822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.570822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.570822 (E_RNA) where: Base-Base interactions energy: -360.759 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.881 local terms energy: -162.931090 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -506.565278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565278 (E_RNA) where: Base-Base interactions energy: -342.153 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.683 local terms energy: -163.729807 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -445.891486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.891486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.891486 (E_RNA) where: Base-Base interactions energy: -285.343 where: short stacking energy: -125.537 Base-Backbone interact. energy: -0.353 local terms energy: -160.195200 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -364.027788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027788 (E_RNA) where: Base-Base interactions energy: -220.831 where: short stacking energy: -91.059 Base-Backbone interact. energy: -1.219 local terms energy: -141.977652 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -15.084 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -290.764862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.764862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.764862 (E_RNA) where: Base-Base interactions energy: -156.990 where: short stacking energy: -69.134 Base-Backbone interact. energy: -1.162 local terms energy: -132.613166 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -230.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.407200 (E_RNA) where: Base-Base interactions energy: -114.264 where: short stacking energy: -51.543 Base-Backbone interact. energy: 1.658 local terms energy: -117.801532 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -165.131471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.131471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.131471 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -45.554 Base-Backbone interact. energy: -0.143 local terms energy: -99.881316 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -605.190361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.190361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190361 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -162.154 Base-Backbone interact. energy: -1.458 local terms energy: -184.244000 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -53.428 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -576.129310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129310 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -152.589 Base-Backbone interact. energy: -1.563 local terms energy: -187.902485 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -544.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.897015 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -157.201 Base-Backbone interact. energy: 0.197 local terms energy: -181.455173 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -547.475922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475922 (E_RNA) where: Base-Base interactions energy: -362.514 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.503 local terms energy: -184.458588 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -503.642765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642765 (E_RNA) where: Base-Base interactions energy: -338.530 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.233 local terms energy: -164.879771 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -422.378368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.378368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.378368 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.316 local terms energy: -157.931943 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -378.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313066 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -88.548 Base-Backbone interact. energy: 1.204 local terms energy: -146.154224 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -291.731664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.731664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.731664 (E_RNA) where: Base-Base interactions energy: -165.898 where: short stacking energy: -79.818 Base-Backbone interact. energy: 1.426 local terms energy: -127.259612 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -260.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491481 (E_RNA) where: Base-Base interactions energy: -157.398 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.656 local terms energy: -102.437897 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -164.641701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.641701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.641701 (E_RNA) where: Base-Base interactions energy: -55.748 where: short stacking energy: -48.427 Base-Backbone interact. energy: -0.171 local terms energy: -108.722776 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: 4.606 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -590.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241548 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -165.302 Base-Backbone interact. energy: 1.020 local terms energy: -183.896802 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -577.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255118 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -151.790 Base-Backbone interact. energy: -1.463 local terms energy: -177.206742 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.621 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -533.411066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411066 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -139.885 Base-Backbone interact. energy: -0.779 local terms energy: -161.378216 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -532.837719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837719 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.442 local terms energy: -182.577070 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -499.870534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.870534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.870534 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.558 local terms energy: -150.149716 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -403.853673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.853673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.853673 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.494 local terms energy: -144.929533 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -391.570448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.570448 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.854 local terms energy: -155.779610 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -287.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.117175 (E_RNA) where: Base-Base interactions energy: -145.211 where: short stacking energy: -77.860 Base-Backbone interact. energy: 1.667 local terms energy: -143.573228 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -170.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.957708 (E_RNA) where: Base-Base interactions energy: -54.104 where: short stacking energy: -44.843 Base-Backbone interact. energy: -1.978 local terms energy: -114.875954 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -262.290807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.290807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.290807 (E_RNA) where: Base-Base interactions energy: -154.409 where: short stacking energy: -78.267 Base-Backbone interact. energy: -1.197 local terms energy: -106.684443 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -594.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866241 (E_RNA) where: Base-Base interactions energy: -405.342 where: short stacking energy: -159.351 Base-Backbone interact. energy: -1.118 local terms energy: -188.406735 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -576.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416653 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -150.406 Base-Backbone interact. energy: -1.219 local terms energy: -192.440578 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -553.478524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478524 (E_RNA) where: Base-Base interactions energy: -365.655 where: short stacking energy: -144.371 Base-Backbone interact. energy: 1.631 local terms energy: -189.454191 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -50.181 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -530.358975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358975 (E_RNA) where: Base-Base interactions energy: -355.823 where: short stacking energy: -128.239 Base-Backbone interact. energy: 0.076 local terms energy: -174.611151 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -20.576 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -541.461305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461305 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -155.560 Base-Backbone interact. energy: -1.100 local terms energy: -176.467826 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -406.211791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.211791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.211791 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.368 local terms energy: -154.091758 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.345 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: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -387.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.647539 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -110.459 Base-Backbone interact. energy: 3.212 local terms energy: -144.900283 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -23.747 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: 469 Temperature: 1.250000 Total energy: -287.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.977869 (E_RNA) where: Base-Base interactions energy: -161.750 where: short stacking energy: -84.897 Base-Backbone interact. energy: -0.329 local terms energy: -125.899021 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -204.598032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.598032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.598032 (E_RNA) where: Base-Base interactions energy: -83.794 where: short stacking energy: -47.576 Base-Backbone interact. energy: 0.259 local terms energy: -121.063138 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -257.529063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.529063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.529063 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -63.393 Base-Backbone interact. energy: 0.162 local terms energy: -114.248256 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -11.499 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -598.331107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331107 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -154.294 Base-Backbone interact. energy: -1.887 local terms energy: -191.862330 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -571.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865101 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -165.802 Base-Backbone interact. energy: 0.223 local terms energy: -191.511782 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -551.777620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777620 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -155.341 Base-Backbone interact. energy: 0.272 local terms energy: -172.311103 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -546.983239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.983239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983239 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.962 local terms energy: -161.912433 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -536.745398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745398 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -151.559 Base-Backbone interact. energy: 1.167 local terms energy: -170.945348 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.270 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -423.576377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.576377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.576377 (E_RNA) where: Base-Base interactions energy: -273.370 where: short stacking energy: -108.555 Base-Backbone interact. energy: -0.850 local terms energy: -149.356999 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -415.330043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.330043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.330043 (E_RNA) where: Base-Base interactions energy: -281.300 where: short stacking energy: -109.307 Base-Backbone interact. energy: 0.398 local terms energy: -134.427572 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -33.675 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -303.725435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.725435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.725435 (E_RNA) where: Base-Base interactions energy: -169.075 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.382 local terms energy: -134.268608 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -24.093 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -272.415256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.415256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.415256 (E_RNA) where: Base-Base interactions energy: -154.596 where: short stacking energy: -71.518 Base-Backbone interact. energy: 0.191 local terms energy: -118.010414 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -183.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.937361 (E_RNA) where: Base-Base interactions energy: -75.784 where: short stacking energy: -46.178 Base-Backbone interact. energy: -1.068 local terms energy: -107.084880 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -594.748715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748715 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -162.113 Base-Backbone interact. energy: -1.786 local terms energy: -186.394955 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -49.958 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -575.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204922 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.314 local terms energy: -187.134511 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -51.099 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: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -546.792956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792956 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.308 local terms energy: -182.763317 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.050 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -540.212809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.212809 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.288 local terms energy: -181.708480 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -515.154146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154146 (E_RNA) where: Base-Base interactions energy: -351.579 where: short stacking energy: -134.126 Base-Backbone interact. energy: 1.081 local terms energy: -164.656946 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -39.580 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: 471 Temperature: 1.150000 Total energy: -433.851203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.851203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.851203 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.232 local terms energy: -153.099959 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -381.618543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618543 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.133 local terms energy: -131.625264 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -306.891669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.891669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.891669 (E_RNA) where: Base-Base interactions energy: -184.669 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.200 local terms energy: -122.023082 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -278.790357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.790357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.790357 (E_RNA) where: Base-Base interactions energy: -155.716 where: short stacking energy: -78.187 Base-Backbone interact. energy: -1.827 local terms energy: -121.246957 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -158.791274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.791274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.791274 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -40.460 Base-Backbone interact. energy: 0.530 local terms energy: -116.218562 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -607.091207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.091207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091207 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -166.202 Base-Backbone interact. energy: -1.315 local terms energy: -197.457688 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.793 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -564.059652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059652 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.732 local terms energy: -188.256877 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.224 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -546.591899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591899 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.212 local terms energy: -177.221542 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -532.984224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.984224 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -138.096 Base-Backbone interact. energy: 2.082 local terms energy: -177.390433 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -492.693667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.693667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.693667 (E_RNA) where: Base-Base interactions energy: -306.354 where: short stacking energy: -123.875 Base-Backbone interact. energy: 0.066 local terms energy: -186.406239 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.937 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -441.640258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.640258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.640258 (E_RNA) where: Base-Base interactions energy: -284.699 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.185 local terms energy: -156.756119 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -34.340 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -418.059303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.059303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.059303 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.557 local terms energy: -147.996620 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -30.985 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -310.589539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.589539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.589539 (E_RNA) where: Base-Base interactions energy: -183.975 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.208 local terms energy: -126.407090 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -163.812360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.812360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.812360 (E_RNA) where: Base-Base interactions energy: -60.195 where: short stacking energy: -41.133 Base-Backbone interact. energy: -1.469 local terms energy: -102.148531 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: 6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -264.549689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.549689 (E_RNA) where: Base-Base interactions energy: -155.334 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.719 local terms energy: -108.496200 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -593.075176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075176 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -154.778 Base-Backbone interact. energy: -2.070 local terms energy: -189.222566 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -561.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062516 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.310 local terms energy: -197.872827 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -50.864 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -550.188594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188594 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.695 local terms energy: -189.920221 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -510.496543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.496543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496543 (E_RNA) where: Base-Base interactions energy: -330.796 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.169 local terms energy: -179.531682 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -517.274516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274516 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -136.862 Base-Backbone interact. energy: -0.294 local terms energy: -187.673549 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -43.606 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: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -446.741471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.741471 (E_RNA) where: Base-Base interactions energy: -277.653 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.372 local terms energy: -168.716769 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -430.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.285912 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -116.251 Base-Backbone interact. energy: 1.776 local terms energy: -161.701739 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -305.758111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.758111 (E_RNA) where: Base-Base interactions energy: -182.310 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.025 local terms energy: -123.423120 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -17.458 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -167.984640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.984640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.984640 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -51.928 Base-Backbone interact. energy: 0.581 local terms energy: -107.918723 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -280.041360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.041360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.041360 (E_RNA) where: Base-Base interactions energy: -148.369 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.155 local terms energy: -131.517116 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889695 (E_RNA) where: Base-Base interactions energy: -398.596 where: short stacking energy: -152.293 Base-Backbone interact. energy: -1.369 local terms energy: -198.924297 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -564.875366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.875366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.875366 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.292 local terms energy: -197.108092 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -562.818433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818433 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -158.100 Base-Backbone interact. energy: 0.408 local terms energy: -190.687733 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -499.052091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052091 (E_RNA) where: Base-Base interactions energy: -328.386 where: short stacking energy: -135.478 Base-Backbone interact. energy: -1.775 local terms energy: -168.890724 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -33.895 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: 474 Temperature: 1.100000 Total energy: -450.841194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.841194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.841194 (E_RNA) where: Base-Base interactions energy: -292.092 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.100 local terms energy: -158.648750 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -461.695127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.695127 (E_RNA) where: Base-Base interactions energy: -284.506 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.032 local terms energy: -177.157955 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -433.627344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.627344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.627344 (E_RNA) where: Base-Base interactions energy: -286.920 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.928 local terms energy: -145.779482 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -314.549257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.549257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.549257 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -77.852 Base-Backbone interact. energy: 1.769 local terms energy: -132.203625 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -12.637 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: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -282.802023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.802023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.802023 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -72.116 Base-Backbone interact. energy: -2.606 local terms energy: -132.096207 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -23.328 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -178.048428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.048428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.048428 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -53.312 Base-Backbone interact. energy: 0.591 local terms energy: -109.456336 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.941546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.941546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.941546 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.690 local terms energy: -193.119588 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -561.677558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677558 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.250 local terms energy: -181.863620 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -565.538289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.538289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538289 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.345 local terms energy: -193.586736 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -30.773 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: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -511.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279572 (E_RNA) where: Base-Base interactions energy: -341.080 where: short stacking energy: -132.450 Base-Backbone interact. energy: -1.152 local terms energy: -169.047867 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -435.429570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.429570 (E_RNA) where: Base-Base interactions energy: -277.558 where: short stacking energy: -117.743 Base-Backbone interact. energy: -0.360 local terms energy: -157.512078 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -459.272116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.272116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.272116 (E_RNA) where: Base-Base interactions energy: -299.376 where: short stacking energy: -127.423 Base-Backbone interact. energy: 0.238 local terms energy: -160.134039 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -32.404 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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -402.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.032388 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -95.152 Base-Backbone interact. energy: 2.515 local terms energy: -133.914675 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -272.934236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.934236 (E_RNA) where: Base-Base interactions energy: -155.617 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.439 local terms energy: -116.877644 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.606 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: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -283.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.756846 (E_RNA) where: Base-Base interactions energy: -142.105 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.258 local terms energy: -141.393560 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -13.724 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: 475 Temperature: 1.350000 Total energy: -147.562493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.562493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.562493 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -34.288 Base-Backbone interact. energy: -0.863 local terms energy: -104.767776 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: 7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.913018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913018 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -157.259 Base-Backbone interact. energy: -2.693 local terms energy: -185.367977 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.419 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: 476 Temperature: 0.950000 Total energy: -561.240920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240920 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.733 local terms energy: -172.495526 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -43.766 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -559.766905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766905 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.058 local terms energy: -175.735537 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -537.048855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048855 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -147.930 Base-Backbone interact. energy: 0.012 local terms energy: -176.135444 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -455.446575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.446575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.446575 (E_RNA) where: Base-Base interactions energy: -290.011 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.418 local terms energy: -165.018091 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -437.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.820909 (E_RNA) where: Base-Base interactions energy: -275.174 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.170 local terms energy: -162.476786 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.032 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -442.767585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.767585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.767585 (E_RNA) where: Base-Base interactions energy: -284.242 where: short stacking energy: -114.132 Base-Backbone interact. energy: 0.623 local terms energy: -159.148921 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -284.307859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.307859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.307859 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -76.515 Base-Backbone interact. energy: -1.232 local terms energy: -119.642890 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -18.498 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: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -278.117703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.117703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117703 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.182 local terms energy: -118.673456 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -165.385771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.385771 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -65.903 Base-Backbone interact. energy: 0.492 local terms energy: -99.974765 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -615.961700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.961700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.961700 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -166.709 Base-Backbone interact. energy: -2.366 local terms energy: -199.192898 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -555.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.051337 (E_RNA) where: Base-Base interactions energy: -368.777 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.218 local terms energy: -186.056618 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -549.368748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.368748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.368748 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.284 local terms energy: -176.357555 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -546.088868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088868 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.880 local terms energy: -175.710327 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -441.879833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.879833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879833 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -129.316 Base-Backbone interact. energy: -0.816 local terms energy: -164.525513 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -452.311971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.311971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.311971 (E_RNA) where: Base-Base interactions energy: -301.801 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.153 local terms energy: -150.357358 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -449.993500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.993500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.993500 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.614 local terms energy: -167.452705 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -313.777501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.777501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.777501 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -89.235 Base-Backbone interact. energy: -0.643 local terms energy: -118.893526 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -291.756782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.756782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756782 (E_RNA) where: Base-Base interactions energy: -175.084 where: short stacking energy: -88.288 Base-Backbone interact. energy: 0.514 local terms energy: -117.186256 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -153.130257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.130257 (E_RNA) where: Base-Base interactions energy: -55.225 where: short stacking energy: -43.759 Base-Backbone interact. energy: -0.513 local terms energy: -97.391793 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.259 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -604.487277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487277 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -151.800 Base-Backbone interact. energy: -4.820 local terms energy: -196.019345 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -554.295031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295031 (E_RNA) where: Base-Base interactions energy: -370.805 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.300 local terms energy: -183.189435 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.249 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -547.338969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338969 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.427 local terms energy: -177.912588 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -524.879001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.879001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.879001 (E_RNA) where: Base-Base interactions energy: -342.732 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.746 local terms energy: -181.400307 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -45.891 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -468.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.858673 (E_RNA) where: Base-Base interactions energy: -303.646 where: short stacking energy: -122.324 Base-Backbone interact. energy: 1.226 local terms energy: -166.438163 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -470.802829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.802829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.802829 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.168 local terms energy: -169.611471 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -446.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035319 (E_RNA) where: Base-Base interactions energy: -306.265 where: short stacking energy: -133.695 Base-Backbone interact. energy: 0.243 local terms energy: -140.012952 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -295.722339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.722339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.722339 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.889 local terms energy: -128.434934 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -283.148802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.148802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.148802 (E_RNA) where: Base-Base interactions energy: -156.898 where: short stacking energy: -70.364 Base-Backbone interact. energy: 1.914 local terms energy: -128.164356 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -15.824 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -150.141245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.141245 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -40.752 Base-Backbone interact. energy: 4.345 local terms energy: -106.638069 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -618.609147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.609147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.609147 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -160.579 Base-Backbone interact. energy: 0.102 local terms energy: -190.497961 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -560.370629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.370629 (E_RNA) where: Base-Base interactions energy: -361.225 where: short stacking energy: -150.563 Base-Backbone interact. energy: -2.005 local terms energy: -197.140786 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -527.397689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397689 (E_RNA) where: Base-Base interactions energy: -346.931 where: short stacking energy: -133.509 Base-Backbone interact. energy: -1.204 local terms energy: -179.262760 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -534.197154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.197154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.197154 (E_RNA) where: Base-Base interactions energy: -349.399 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.615 local terms energy: -184.182938 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -493.137805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137805 (E_RNA) where: Base-Base interactions energy: -315.973 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.367 local terms energy: -176.797610 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -38.341 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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -475.646863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646863 (E_RNA) where: Base-Base interactions energy: -321.447 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.616 local terms energy: -153.584348 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -427.238370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.238370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.238370 (E_RNA) where: Base-Base interactions energy: -270.496 where: short stacking energy: -108.628 Base-Backbone interact. energy: -1.233 local terms energy: -155.509121 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -283.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.076956 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.123 local terms energy: -117.413671 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -275.716819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.716819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.716819 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.717 local terms energy: -123.967758 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -161.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.742676 (E_RNA) where: Base-Base interactions energy: -57.726 where: short stacking energy: -41.541 Base-Backbone interact. energy: -0.305 local terms energy: -103.710830 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -21.220 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: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -617.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898128 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -158.611 Base-Backbone interact. energy: -1.407 local terms energy: -186.584779 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -558.516323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.516323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516323 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -155.888 Base-Backbone interact. energy: -1.025 local terms energy: -205.024140 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -534.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.345433 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.693 local terms energy: -182.009949 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.925 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -523.427462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.427462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.427462 (E_RNA) where: Base-Base interactions energy: -347.926 where: short stacking energy: -139.577 Base-Backbone interact. energy: -1.340 local terms energy: -174.161414 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -461.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045880 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.419 local terms energy: -154.635772 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -506.555958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.555958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555958 (E_RNA) where: Base-Base interactions energy: -329.758 where: short stacking energy: -132.147 Base-Backbone interact. energy: -1.595 local terms energy: -175.202968 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -38.286 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -376.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036633 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -104.045 Base-Backbone interact. energy: -1.096 local terms energy: -142.256212 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -17.811 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -302.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.087546 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.947 local terms energy: -126.827585 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -13.881 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -280.216978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.216978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216978 (E_RNA) where: Base-Base interactions energy: -148.753 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.717 local terms energy: -130.747482 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -173.899951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.899951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899951 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.751 local terms energy: -107.306459 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -600.254572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254572 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -155.809 Base-Backbone interact. energy: 0.534 local terms energy: -182.926603 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -50.577 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -563.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637779 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.316 local terms energy: -190.105469 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -28.186 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -548.138155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138155 (E_RNA) where: Base-Base interactions energy: -359.479 where: short stacking energy: -133.040 Base-Backbone interact. energy: -1.457 local terms energy: -187.202608 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -536.227592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.227592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227592 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -146.112 Base-Backbone interact. energy: 0.095 local terms energy: -178.031305 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -484.165488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.165488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165488 (E_RNA) where: Base-Base interactions energy: -318.304 where: short stacking energy: -126.586 Base-Backbone interact. energy: -0.567 local terms energy: -165.294561 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -34.776 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: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -500.327198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.327198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.327198 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.394 local terms energy: -164.556300 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -376.858777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858777 (E_RNA) where: Base-Base interactions energy: -226.804 where: short stacking energy: -109.317 Base-Backbone interact. energy: -0.910 local terms energy: -149.144189 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -275.487567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.487567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.487567 (E_RNA) where: Base-Base interactions energy: -148.779 where: short stacking energy: -68.840 Base-Backbone interact. energy: -1.398 local terms energy: -125.310676 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -269.724761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.724761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.724761 (E_RNA) where: Base-Base interactions energy: -149.603 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.951 local terms energy: -119.171472 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -162.998789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.998789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.998789 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.886 local terms energy: -119.830773 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -604.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593277 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -149.441 Base-Backbone interact. energy: -3.122 local terms energy: -183.765409 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -48.036 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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -551.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731243 (E_RNA) where: Base-Base interactions energy: -369.952 where: short stacking energy: -150.464 Base-Backbone interact. energy: -1.260 local terms energy: -180.519482 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -572.453524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.453524 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -149.505 Base-Backbone interact. energy: -1.366 local terms energy: -184.130810 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -521.314160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314160 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -128.604 Base-Backbone interact. energy: -1.135 local terms energy: -170.807051 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.895 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -504.024357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.024357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024357 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -127.414 Base-Backbone interact. energy: 0.337 local terms energy: -169.394655 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -43.628 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: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -482.354897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354897 (E_RNA) where: Base-Base interactions energy: -324.362 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.591 local terms energy: -157.401732 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -421.900404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.900404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.900404 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -114.642 Base-Backbone interact. energy: 1.630 local terms energy: -155.484228 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -282.175401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.175401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.175401 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -68.906 Base-Backbone interact. energy: 0.305 local terms energy: -140.921552 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -15.505 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -280.686492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686492 (E_RNA) where: Base-Base interactions energy: -154.907 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.345 local terms energy: -125.433806 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -162.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.932562 (E_RNA) where: Base-Base interactions energy: -60.589 where: short stacking energy: -45.465 Base-Backbone interact. energy: 0.258 local terms energy: -102.600699 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -595.771292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771292 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.073 local terms energy: -198.673248 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -589.970702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970702 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -161.626 Base-Backbone interact. energy: -1.088 local terms energy: -187.811743 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -549.346716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346716 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.207 local terms energy: -180.701902 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -41.456 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: 483 Temperature: 1.050000 Total energy: -523.411008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.411008 (E_RNA) where: Base-Base interactions energy: -352.109 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.905 local terms energy: -170.397010 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -487.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.091515 (E_RNA) where: Base-Base interactions energy: -312.699 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.263 local terms energy: -174.129400 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -36.161 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -509.764286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764286 (E_RNA) where: Base-Base interactions energy: -328.419 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.151 local terms energy: -181.193902 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -432.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.560159 (E_RNA) where: Base-Base interactions energy: -280.401 where: short stacking energy: -110.984 Base-Backbone interact. energy: -1.063 local terms energy: -151.096876 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -27.701 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -292.502704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.502704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.502704 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -87.810 Base-Backbone interact. energy: 0.290 local terms energy: -130.726910 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.007 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -264.144918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.144918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.144918 (E_RNA) where: Base-Base interactions energy: -144.114 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.940 local terms energy: -119.091302 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -4.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -157.976283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.976283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976283 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -34.914 Base-Backbone interact. energy: 0.480 local terms energy: -105.075725 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -619.355405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.355405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.355405 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.225 local terms energy: -202.166308 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -590.551908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551908 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.920 local terms energy: -181.877435 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.155 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -541.120517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120517 (E_RNA) where: Base-Base interactions energy: -360.645 where: short stacking energy: -144.429 Base-Backbone interact. energy: -1.825 local terms energy: -178.649959 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -45.447 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -533.343828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343828 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.411 local terms energy: -173.099029 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -525.972933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972933 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.060 local terms energy: -171.384820 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -486.188729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.188729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.188729 (E_RNA) where: Base-Base interactions energy: -316.264 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.908 local terms energy: -169.017305 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -39.341 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -455.291687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.291687 (E_RNA) where: Base-Base interactions energy: -300.197 where: short stacking energy: -125.925 Base-Backbone interact. energy: -1.056 local terms energy: -154.038667 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -292.344120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.344120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.344120 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -72.618 Base-Backbone interact. energy: 3.351 local terms energy: -138.507103 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -16.293 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -272.967787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.967787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.967787 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.418 local terms energy: -129.599848 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -152.159823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.159823 (E_RNA) where: Base-Base interactions energy: -46.194 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.404 local terms energy: -105.562093 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: 2.512 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: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -597.570193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.570193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570193 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.236 local terms energy: -190.370999 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -593.180042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180042 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -155.219 Base-Backbone interact. energy: -1.062 local terms energy: -200.168529 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -35.891 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -529.515880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.515880 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.640 local terms energy: -165.244766 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -542.812917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.812917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812917 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -145.495 Base-Backbone interact. energy: 1.119 local terms energy: -180.731182 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -519.676511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.676511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.676511 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.224 local terms energy: -171.753292 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -29.777 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -465.936877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.936877 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -131.290 Base-Backbone interact. energy: 1.026 local terms energy: -171.030841 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -446.898353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.898353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898353 (E_RNA) where: Base-Base interactions energy: -287.120 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.721 local terms energy: -159.056641 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -34.495 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -287.123373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123373 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -78.513 Base-Backbone interact. energy: 0.031 local terms energy: -132.505737 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -283.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.011569 (E_RNA) where: Base-Base interactions energy: -160.861 where: short stacking energy: -78.670 Base-Backbone interact. energy: -0.380 local terms energy: -121.770384 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -146.842445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.842445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.842445 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.288 local terms energy: -90.895568 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: 0.929 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -598.688429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.688429 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -157.500 Base-Backbone interact. energy: 0.654 local terms energy: -194.840157 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -24.783 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: 486 Temperature: 0.950000 Total energy: -582.884126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884126 (E_RNA) where: Base-Base interactions energy: -400.861 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.896 local terms energy: -181.127781 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -49.318 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: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -540.915817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.915817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.915817 (E_RNA) where: Base-Base interactions energy: -365.042 where: short stacking energy: -153.686 Base-Backbone interact. energy: 0.194 local terms energy: -176.067736 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -522.021232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021232 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -144.697 Base-Backbone interact. energy: -0.658 local terms energy: -161.085324 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -40.304 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -461.633812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.633812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.633812 (E_RNA) where: Base-Base interactions energy: -300.061 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.120 local terms energy: -161.452883 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -35.680 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -518.788620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788620 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.188 local terms energy: -169.352338 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -454.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.965659 (E_RNA) where: Base-Base interactions energy: -286.883 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.187 local terms energy: -167.896107 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -279.978723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.978723 (E_RNA) where: Base-Base interactions energy: -161.658 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.453 local terms energy: -117.868006 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -266.721390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.721390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.721390 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -68.897 Base-Backbone interact. energy: 0.866 local terms energy: -116.030116 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -4.162 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -149.179707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.179707 (E_RNA) where: Base-Base interactions energy: -58.267 where: short stacking energy: -53.066 Base-Backbone interact. energy: 2.569 local terms energy: -93.482574 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -24.477 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -594.259941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.259941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259941 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.697 local terms energy: -188.580584 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627294 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.885 local terms energy: -191.094801 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -535.047545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.047545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047545 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -151.771 Base-Backbone interact. energy: -1.289 local terms energy: -175.985790 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -45.606 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: 487 Temperature: 1.050000 Total energy: -522.391048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.391048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391048 (E_RNA) where: Base-Base interactions energy: -350.792 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.462 local terms energy: -171.136505 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -43.616 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -462.670872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.670872 (E_RNA) where: Base-Base interactions energy: -287.504 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.264 local terms energy: -174.903112 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -42.837 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -475.369106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.369106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.369106 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.759 local terms energy: -162.048609 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -433.470377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.470377 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -116.116 Base-Backbone interact. energy: -1.127 local terms energy: -160.598842 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.701 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -292.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037074 (E_RNA) where: Base-Base interactions energy: -145.074 where: short stacking energy: -68.389 Base-Backbone interact. energy: -0.841 local terms energy: -146.122261 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -13.855 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -281.924148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.924148 (E_RNA) where: Base-Base interactions energy: -162.817 where: short stacking energy: -73.946 Base-Backbone interact. energy: 0.172 local terms energy: -119.279566 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -149.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.916751 (E_RNA) where: Base-Base interactions energy: -60.463 where: short stacking energy: -40.093 Base-Backbone interact. energy: -1.184 local terms energy: -88.270374 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -583.594815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594815 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -151.972 Base-Backbone interact. energy: -2.061 local terms energy: -191.103175 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -582.695213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695213 (E_RNA) where: Base-Base interactions energy: -385.231 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.897 local terms energy: -196.566894 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -30.630 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -535.057821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057821 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -135.706 Base-Backbone interact. energy: 1.896 local terms energy: -174.192823 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -510.510758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510758 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -134.360 Base-Backbone interact. energy: -0.410 local terms energy: -163.906968 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.333 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: 488 Temperature: 1.100000 Total energy: -504.234007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234007 (E_RNA) where: Base-Base interactions energy: -327.141 where: short stacking energy: -128.544 Base-Backbone interact. energy: 0.234 local terms energy: -177.326809 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -445.392579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.392579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.392579 (E_RNA) where: Base-Base interactions energy: -289.739 where: short stacking energy: -134.304 Base-Backbone interact. energy: 1.320 local terms energy: -156.973819 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -41.621 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -407.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.252437 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.243 local terms energy: -145.862872 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -30.593 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: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -295.942842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.942842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942842 (E_RNA) where: Base-Base interactions energy: -174.674 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.813 local terms energy: -120.456058 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -286.156576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.156576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156576 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -86.125 Base-Backbone interact. energy: -1.225 local terms energy: -135.092965 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -173.340288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.340288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.340288 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.711 local terms energy: -113.946538 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.257610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257610 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.930 local terms energy: -171.410176 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -53.921 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -587.046775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046775 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.094 local terms energy: -185.906718 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -545.752671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.752671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.752671 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -141.578 Base-Backbone interact. energy: 0.272 local terms energy: -183.463215 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -42.575 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -543.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682618 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.617 local terms energy: -173.460428 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -503.649498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.649498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.649498 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -129.814 Base-Backbone interact. energy: 0.803 local terms energy: -156.380947 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.788 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -393.126341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.126341 (E_RNA) where: Base-Base interactions energy: -252.384 where: short stacking energy: -112.443 Base-Backbone interact. energy: 3.129 local terms energy: -143.871770 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -448.974933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974933 (E_RNA) where: Base-Base interactions energy: -291.291 where: short stacking energy: -125.152 Base-Backbone interact. energy: 0.274 local terms energy: -157.957789 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -319.888732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.888732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.888732 (E_RNA) where: Base-Base interactions energy: -181.896 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.656 local terms energy: -138.649131 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -284.546998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.546998 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -86.758 Base-Backbone interact. energy: -0.734 local terms energy: -119.588641 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -145.373263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.373263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.373263 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -19.774 Base-Backbone interact. energy: 1.374 local terms energy: -98.838401 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: 16.040 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -592.186545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.186545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.186545 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.367 local terms energy: -190.963059 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -589.001347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001347 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -164.117 Base-Backbone interact. energy: -1.161 local terms energy: -194.705102 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -544.730349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730349 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.359 local terms energy: -182.840825 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.358 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -537.836135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836135 (E_RNA) where: Base-Base interactions energy: -357.147 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.327 local terms energy: -180.361939 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -42.802 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -510.188317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.188317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188317 (E_RNA) where: Base-Base interactions energy: -338.987 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.174 local terms energy: -171.027457 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -396.840537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.840537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.840537 (E_RNA) where: Base-Base interactions energy: -240.892 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.296 local terms energy: -155.652397 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -442.861918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.861918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.861918 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -121.566 Base-Backbone interact. energy: 0.650 local terms energy: -152.433707 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -32.861 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -281.388625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.388625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.388625 (E_RNA) where: Base-Base interactions energy: -157.338 where: short stacking energy: -76.296 Base-Backbone interact. energy: 1.350 local terms energy: -125.400012 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.149 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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -271.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.160534 (E_RNA) where: Base-Base interactions energy: -154.483 where: short stacking energy: -77.334 Base-Backbone interact. energy: 2.109 local terms energy: -118.786415 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -172.833433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.833433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.833433 (E_RNA) where: Base-Base interactions energy: -68.105 where: short stacking energy: -34.426 Base-Backbone interact. energy: -0.028 local terms energy: -104.700522 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.749 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -599.273377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.273377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273377 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -170.416 Base-Backbone interact. energy: 1.185 local terms energy: -198.764553 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -56.467 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -571.980807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980807 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.712 local terms energy: -188.660816 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -46.979 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -534.089755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.089755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089755 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.926 local terms energy: -174.180776 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -25.268 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -524.809726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809726 (E_RNA) where: Base-Base interactions energy: -358.396 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.326 local terms energy: -166.087902 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -46.477 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: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -530.284491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.284491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.284491 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.973 local terms energy: -166.390044 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -462.874357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.874357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.874357 (E_RNA) where: Base-Base interactions energy: -308.955 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.234 local terms energy: -153.684920 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -365.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.629017 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.325 local terms energy: -134.620739 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -284.511971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.511971 (E_RNA) where: Base-Base interactions energy: -165.228 where: short stacking energy: -92.511 Base-Backbone interact. energy: 0.164 local terms energy: -119.447448 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -269.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.667884 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.403 local terms energy: -118.730797 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -13.769 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -156.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.245231 (E_RNA) where: Base-Base interactions energy: -59.267 where: short stacking energy: -40.051 Base-Backbone interact. energy: 2.827 local terms energy: -99.805470 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: 1.231 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -596.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978599 (E_RNA) where: Base-Base interactions energy: -398.294 where: short stacking energy: -161.148 Base-Backbone interact. energy: 0.905 local terms energy: -199.589375 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -583.643812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643812 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -141.548 Base-Backbone interact. energy: -3.329 local terms energy: -187.852629 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -557.203709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.203709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.203709 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.075 local terms energy: -192.097360 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -518.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709599 (E_RNA) where: Base-Base interactions energy: -339.597 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.209 local terms energy: -178.903917 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -519.107917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.107917 (E_RNA) where: Base-Base interactions energy: -345.258 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.077 local terms energy: -173.773371 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -467.091206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.091206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.091206 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.277 local terms energy: -159.346816 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -354.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.804568 (E_RNA) where: Base-Base interactions energy: -218.648 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.412 local terms energy: -135.744981 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -310.630266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.630266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.630266 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.187 local terms energy: -132.319422 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -18.667 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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -252.635574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.635574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.635574 (E_RNA) where: Base-Base interactions energy: -129.656 where: short stacking energy: -52.486 Base-Backbone interact. energy: -1.625 local terms energy: -121.354509 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -146.976713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.976713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.976713 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.646 local terms energy: -92.139356 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: 16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -591.205329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205329 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.841 local terms energy: -196.560278 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -588.945822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945822 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -147.968 Base-Backbone interact. energy: -1.479 local terms energy: -195.013171 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -47.784 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: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -548.127438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127438 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.028 local terms energy: -187.757511 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -521.331743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.331743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.331743 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -139.831 Base-Backbone interact. energy: -0.472 local terms energy: -167.185733 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -17.228 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -513.296514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296514 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.421 local terms energy: -179.193401 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -29.525 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: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -479.811287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.811287 (E_RNA) where: Base-Base interactions energy: -324.069 where: short stacking energy: -131.847 Base-Backbone interact. energy: -1.184 local terms energy: -154.558532 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -358.340416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.340416 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -80.749 Base-Backbone interact. energy: 0.492 local terms energy: -151.311863 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -21.078 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -302.404272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.404272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.404272 (E_RNA) where: Base-Base interactions energy: -168.710 where: short stacking energy: -75.543 Base-Backbone interact. energy: 0.697 local terms energy: -134.391506 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -13.576 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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -273.120138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.120138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.120138 (E_RNA) where: Base-Base interactions energy: -149.815 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.475 local terms energy: -122.829652 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -150.775034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.775034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775034 (E_RNA) where: Base-Base interactions energy: -47.486 where: short stacking energy: -41.836 Base-Backbone interact. energy: -1.537 local terms energy: -101.752346 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -598.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268451 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.558 local terms energy: -200.566828 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -49.497 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: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -583.815131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815131 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -149.795 Base-Backbone interact. energy: -1.522 local terms energy: -199.130333 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -542.668169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.668169 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -136.595 Base-Backbone interact. energy: -2.049 local terms energy: -169.968834 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -43.071 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -533.598509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.598509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598509 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -151.562 Base-Backbone interact. energy: 0.927 local terms energy: -169.614673 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -46.667 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -489.353101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.353101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353101 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.069 local terms energy: -168.736894 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -459.605783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.605783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605783 (E_RNA) where: Base-Base interactions energy: -302.220 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.677 local terms energy: -156.709004 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -40.146 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: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -418.920510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.920510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.920510 (E_RNA) where: Base-Base interactions energy: -265.381 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.099 local terms energy: -153.440517 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -32.343 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -273.398317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.398317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.398317 (E_RNA) where: Base-Base interactions energy: -149.323 where: short stacking energy: -72.908 Base-Backbone interact. energy: -2.336 local terms energy: -121.739057 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -17.179 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -283.412103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.412103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.412103 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.699 local terms energy: -119.857188 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -150.887781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.887781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.887781 (E_RNA) where: Base-Base interactions energy: -40.316 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.416 local terms energy: -110.155340 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: 5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -604.201650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201650 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -149.180 Base-Backbone interact. energy: -2.657 local terms energy: -189.587814 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -30.443 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -549.071894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.071894 (E_RNA) where: Base-Base interactions energy: -374.845 where: short stacking energy: -155.272 Base-Backbone interact. energy: -2.153 local terms energy: -172.073897 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -53.662 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: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -566.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889541 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -150.022 Base-Backbone interact. energy: -1.463 local terms energy: -183.028291 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -525.762283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762283 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -146.502 Base-Backbone interact. energy: 1.232 local terms energy: -176.428134 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -39.258 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -457.392339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.392339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.392339 (E_RNA) where: Base-Base interactions energy: -287.553 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.918 local terms energy: -168.921464 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -454.822165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.822165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.822165 (E_RNA) where: Base-Base interactions energy: -299.686 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.394 local terms energy: -154.742144 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -398.621311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621311 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.733 local terms energy: -156.125568 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -22.764 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -287.075438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.075438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.075438 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -75.765 Base-Backbone interact. energy: 1.290 local terms energy: -123.208209 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -270.800451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.800451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.800451 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -71.564 Base-Backbone interact. energy: -1.275 local terms energy: -121.455261 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -146.640023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.640023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.640023 (E_RNA) where: Base-Base interactions energy: -52.325 where: short stacking energy: -42.819 Base-Backbone interact. energy: 1.676 local terms energy: -95.991461 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -2.832 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -598.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382964 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.980 local terms energy: -186.402941 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -558.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.557327 (E_RNA) where: Base-Base interactions energy: -368.843 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.607 local terms energy: -189.107670 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -570.096212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096212 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -147.390 Base-Backbone interact. energy: -1.012 local terms energy: -187.899953 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -52.376 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -534.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001406 (E_RNA) where: Base-Base interactions energy: -346.214 where: short stacking energy: -141.072 Base-Backbone interact. energy: -0.440 local terms energy: -187.346569 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -473.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.612044 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -122.209 Base-Backbone interact. energy: -2.721 local terms energy: -173.516268 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -435.287376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.287376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.287376 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -110.921 Base-Backbone interact. energy: 0.514 local terms energy: -166.512388 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -395.269034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.269034 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -114.385 Base-Backbone interact. energy: -0.694 local terms energy: -137.389472 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -31.419 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -288.437486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.437486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.437486 (E_RNA) where: Base-Base interactions energy: -163.404 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.660 local terms energy: -124.373834 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -162.265807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.265807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.265807 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.254 local terms energy: -103.508244 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -259.189666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.189666 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -66.740 Base-Backbone interact. energy: -1.558 local terms energy: -121.567975 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -596.675506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675506 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -160.359 Base-Backbone interact. energy: -2.244 local terms energy: -191.882096 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -578.281628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.281628 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.160 local terms energy: -202.519560 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -541.008513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.008513 (E_RNA) where: Base-Base interactions energy: -365.968 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.132 local terms energy: -174.908860 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.074 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: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -539.077179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077179 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.202 local terms energy: -186.925241 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -476.779126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.779126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.779126 (E_RNA) where: Base-Base interactions energy: -303.984 where: short stacking energy: -122.938 Base-Backbone interact. energy: -1.221 local terms energy: -171.574494 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -438.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.743323 (E_RNA) where: Base-Base interactions energy: -280.895 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.853 local terms energy: -156.995537 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -387.424875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424875 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.309 local terms energy: -143.464545 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -303.862541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.862541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.862541 (E_RNA) where: Base-Base interactions energy: -155.390 where: short stacking energy: -68.032 Base-Backbone interact. energy: -1.077 local terms energy: -147.395854 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -212.225583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.225583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.225583 (E_RNA) where: Base-Base interactions energy: -107.981 where: short stacking energy: -55.113 Base-Backbone interact. energy: 1.771 local terms energy: -106.015923 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -259.294910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.294910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.294910 (E_RNA) where: Base-Base interactions energy: -142.468 where: short stacking energy: -59.185 Base-Backbone interact. energy: -1.034 local terms energy: -115.792077 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -597.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374401 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -149.115 Base-Backbone interact. energy: -1.560 local terms energy: -206.092767 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.713 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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -583.044609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.044609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.044609 (E_RNA) where: Base-Base interactions energy: -395.119 where: short stacking energy: -169.079 Base-Backbone interact. energy: -1.338 local terms energy: -186.587535 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.746 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: 498 Temperature: 1.000000 Total energy: -546.914096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.914096 (E_RNA) where: Base-Base interactions energy: -365.857 where: short stacking energy: -150.883 Base-Backbone interact. energy: 0.138 local terms energy: -181.194848 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -525.812512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.812512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812512 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -140.060 Base-Backbone interact. energy: -1.810 local terms energy: -184.754624 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -41.483 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: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -470.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682617 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -140.175 Base-Backbone interact. energy: 0.934 local terms energy: -169.020025 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -459.272780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.272780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.272780 (E_RNA) where: Base-Base interactions energy: -292.640 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.204 local terms energy: -166.428183 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -427.828880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.828880 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -111.383 Base-Backbone interact. energy: -0.966 local terms energy: -159.492003 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -292.210442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.210442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.210442 (E_RNA) where: Base-Base interactions energy: -162.431 where: short stacking energy: -86.754 Base-Backbone interact. energy: -1.422 local terms energy: -128.357187 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -264.852772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.852772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.852772 (E_RNA) where: Base-Base interactions energy: -139.078 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.110 local terms energy: -125.664045 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -15.095 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: 498 Temperature: 1.350000 Total energy: -160.033589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.033589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.033589 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -43.013 Base-Backbone interact. energy: 0.642 local terms energy: -104.482676 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: 1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -595.651912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.651912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651912 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -161.947 Base-Backbone interact. energy: 0.076 local terms energy: -184.336993 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -572.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762991 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -150.687 Base-Backbone interact. energy: 0.609 local terms energy: -179.235750 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -544.236973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.236973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236973 (E_RNA) where: Base-Base interactions energy: -360.422 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.510 local terms energy: -183.305298 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -32.206 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -503.713496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713496 (E_RNA) where: Base-Base interactions energy: -326.202 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.676 local terms energy: -176.835405 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -509.761040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.761040 (E_RNA) where: Base-Base interactions energy: -347.635 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.731 local terms energy: -161.394901 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -458.989587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.989587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.989587 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.992 local terms energy: -152.993543 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -29.844 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: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -422.978989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.978989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.978989 (E_RNA) where: Base-Base interactions energy: -272.551 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.247 local terms energy: -150.181183 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -280.716475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.716475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.716475 (E_RNA) where: Base-Base interactions energy: -150.016 where: short stacking energy: -73.994 Base-Backbone interact. energy: -0.301 local terms energy: -130.399513 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -12.927 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -196.111033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.111033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.111033 (E_RNA) where: Base-Base interactions energy: -92.738 where: short stacking energy: -53.208 Base-Backbone interact. energy: -0.990 local terms energy: -102.383206 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -155.607796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.607796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.607796 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.157 local terms energy: -108.153514 where: bonds (distance) C4'-P energy: -34.547 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: 4.607 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -587.953363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953363 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -161.033 Base-Backbone interact. energy: -1.189 local terms energy: -187.155809 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -25.259 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: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -578.479298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.479298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479298 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.506 local terms energy: -185.938513 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -545.571287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571287 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.853 local terms energy: -181.933820 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -497.583519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.583519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.583519 (E_RNA) where: Base-Base interactions energy: -304.962 where: short stacking energy: -130.574 Base-Backbone interact. energy: -2.108 local terms energy: -190.513061 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -482.632663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632663 (E_RNA) where: Base-Base interactions energy: -308.708 where: short stacking energy: -139.053 Base-Backbone interact. energy: -1.134 local terms energy: -172.790537 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -27.443 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: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -493.656821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.656821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.656821 (E_RNA) where: Base-Base interactions energy: -312.550 where: short stacking energy: -128.800 Base-Backbone interact. energy: -1.034 local terms energy: -180.072596 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -442.402155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.402155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.402155 (E_RNA) where: Base-Base interactions energy: -284.654 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.273 local terms energy: -156.474999 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.304 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -293.256712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.256712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.256712 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -65.611 Base-Backbone interact. energy: 0.298 local terms energy: -143.072883 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -172.412738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.412738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.412738 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -36.860 Base-Backbone interact. energy: 0.043 local terms energy: -101.584123 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: 5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -148.771604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.771604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.771604 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.869 local terms energy: -100.474222 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 9.995 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -604.146993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146993 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -153.366 Base-Backbone interact. energy: -1.860 local terms energy: -184.508838 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -45.788 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -571.588500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.588500 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -152.141 Base-Backbone interact. energy: -1.371 local terms energy: -193.238320 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.478 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: 501 Temperature: 1.000000 Total energy: -532.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365941 (E_RNA) where: Base-Base interactions energy: -350.484 where: short stacking energy: -139.660 Base-Backbone interact. energy: 0.682 local terms energy: -182.563829 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -491.498714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498714 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -128.749 Base-Backbone interact. energy: 0.040 local terms energy: -164.231983 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -485.450111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450111 (E_RNA) where: Base-Base interactions energy: -315.592 where: short stacking energy: -136.598 Base-Backbone interact. energy: -0.166 local terms energy: -169.691526 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -21.087 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -490.222614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222614 (E_RNA) where: Base-Base interactions energy: -336.035 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.091 local terms energy: -154.096798 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -430.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398542 (E_RNA) where: Base-Base interactions energy: -278.533 where: short stacking energy: -108.555 Base-Backbone interact. energy: -0.024 local terms energy: -151.841363 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -306.283442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.283442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.283442 (E_RNA) where: Base-Base interactions energy: -174.640 where: short stacking energy: -68.624 Base-Backbone interact. energy: 0.961 local terms energy: -132.605110 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -13.083 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: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -175.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.892266 (E_RNA) where: Base-Base interactions energy: -65.424 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.196 local terms energy: -110.272265 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -168.119034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.119034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.119034 (E_RNA) where: Base-Base interactions energy: -57.856 where: short stacking energy: -52.188 Base-Backbone interact. energy: -0.183 local terms energy: -110.079715 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -0.303 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 42776797 moves confirmed later: 50395735 all moves confirmed: 93172532 percent of confirmed moves: 11.646567 current total energy: -542.852286 recalc. total energy: -542.852286 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29595178 moves confirmed later: 33275509 all moves confirmed: 62870687 percent of confirmed moves: 7.858836 current total energy: -545.144886 recalc. total energy: -545.144886 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 38022376 moves confirmed later: 44325240 all moves confirmed: 82347616 percent of confirmed moves: 10.293452 current total energy: -491.767295 recalc. total energy: -491.767295 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 44317915 moves confirmed later: 52411122 all moves confirmed: 96729037 percent of confirmed moves: 12.091130 current total energy: -429.012637 recalc. total energy: -429.012637 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 38933215 moves confirmed later: 45329313 all moves confirmed: 84262528 percent of confirmed moves: 10.532816 current total energy: -423.304806 recalc. total energy: -423.304806 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 56763764 moves confirmed later: 68723744 all moves confirmed: 125487508 percent of confirmed moves: 15.685939 current total energy: -406.686591 recalc. total energy: -406.686591 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 36339962 moves confirmed later: 41962374 all moves confirmed: 78302336 percent of confirmed moves: 9.787792 current total energy: -316.383785 recalc. total energy: -316.383785 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 58014820 moves confirmed later: 70334738 all moves confirmed: 128349558 percent of confirmed moves: 16.043695 current total energy: -218.354570 recalc. total energy: -218.354570 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58435996 moves confirmed later: 70744527 all moves confirmed: 129180523 percent of confirmed moves: 16.147565 current total energy: -76.194823 recalc. total energy: -76.194823 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60603413 moves confirmed later: 73706656 all moves confirmed: 134310069 percent of confirmed moves: 16.788759 current total energy: -42.352328 recalc. total energy: -42.352328 out arg RESULTS//1/Hairpin-d3e4bfe9_01 Time of doing 8000000 iterations: 7098.396 seconds